[5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine

C112H113N21O16S15 — CID 158157289

IUPAC[5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2c(C)noc2C)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2ccc[n+]([O-])c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cn1cc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.NCc1ccc(S(=O)(=O)c2cnn(-c3ccccc3)c2)s1.NCc1ncc(S(=O)(=O)c2cnc(-c3ccccc3)nc2)s1
InChIInChI=1S/C20H22N2O2S2.C17H19N3O3S2.C17H17N3O3S2.C16H16N2O2S3.C14H14N4O2S2.C14H12N4O2S2.C14H13N3O2S2/c1-20(2,3)16-9-15(14-7-5-4-6-8-14)10-17(11-16)26(23,24)19-13-22-18(12-21)25-19;1-4-12-5-13(17-10(2)20-23-11(17)3)7-14(6-12)25(21,22)16-9-19-15(8-18)24-16;1-2-12-6-14(13-4-3-5-20(21)11-13)8-15(7-12)25(22,23)17-10-19-16(9-18)24-17;1-2-11-5-13(12-3-4-21-10-12)7-14(6-11)23(19,20)16-9-18-15(8-17)22-16;1-18-9-11(7-17-18)10-3-2-4-12(5-10)22(19,20)14-8-16-13(6-15)21-14;15-6-12-16-9-13(21-12)22(19,20)11-7-17-14(18-8-11)10-4-2-1-3-5-10;15-8-12-6-7-14(20-12)21(18,19)13-9-16-17(10-13)11-4-2-1-3-5-11/h4-11,13H,12,21H2,1-3H3;5-7,9H,4,8,18H2,1-3H3;3-8,10-11H,2,9,18H2,1H3;3-7,9-10H,2,8,17H2,1H3;2-5,7-9H,6,15H2,1H3;1-5,7-9H,6,15H2;1-7,9-10H,8,15H2
InChIKeyFVVQMMGAKIEGAQ-UHFFFAOYSA-N
MW2490.27 g/mol
LogP19.64
Rot. Bonds31

About [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine

[5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 158157289) has the molecular formula C112H113N21O16S15 and a molecular weight of 2490.27 g/mol. Its IUPAC name is [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID158157289
Molecular FormulaC112H113N21O16S15
Molecular Weight2490.27 g/mol
Exact Mass2487.45
IUPAC Name[5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2c(C)noc2C)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2ccc[n+]([O-])c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cn1cc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.NCc1ccc(S(=O)(=O)c2cnn(-c3ccccc3)c2)s1.NCc1ncc(S(=O)(=O)c2cnc(-c3ccccc3)nc2)s1
InChIInChI=1S/C20H22N2O2S2.C17H19N3O3S2.C17H17N3O3S2.C16H16N2O2S3.C14H14N4O2S2.C14H12N4O2S2.C14H13N3O2S2/c1-20(2,3)16-9-15(14-7-5-4-6-8-14)10-17(11-16)26(23,24)19-13-22-18(12-21)25-19;1-4-12-5-13(17-10(2)20-23-11(17)3)7-14(6-12)25(21,22)16-9-19-15(8-18)24-16;1-2-12-6-14(13-4-3-5-20(21)11-13)8-15(7-12)25(22,23)17-10-19-16(9-18)24-17;1-2-11-5-13(12-3-4-21-10-12)7-14(6-11)23(19,20)16-9-18-15(8-17)22-16;1-18-9-11(7-17-18)10-3-2-4-12(5-10)22(19,20)14-8-16-13(6-15)21-14;15-6-12-16-9-13(21-12)22(19,20)11-7-17-14(18-8-11)10-4-2-1-3-5-10;15-8-12-6-7-14(20-12)21(18,19)13-9-16-17(10-13)11-4-2-1-3-5-11/h4-11,13H,12,21H2,1-3H3;5-7,9H,4,8,18H2,1-3H3;3-8,10-11H,2,9,18H2,1H3;3-7,9-10H,2,8,17H2,1H3;2-5,7-9H,6,15H2,1H3;1-5,7-9H,6,15H2;1-7,9-10H,8,15H2
InChIKeyFVVQMMGAKIEGAQ-UHFFFAOYSA-N
XLogP19.64
TPSA612.85 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds31
Heavy Atoms164
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.27
LogP ≤ 519.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine (CID 158157289) is [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine is CC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2c(C)noc2C)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2ccc[n+]([O-])c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cn1cc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.NCc1ccc(S(=O)(=O)c2cnn(-c3ccccc3)c2)s1.NCc1ncc(S(=O)(=O)c2cnc(-c3ccccc3)nc2)s1.
What is the InChIKey of [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is FVVQMMGAKIEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2.C17H19N3O3S2.C17H17N3O3S2.C16H16N2O2S3.C14H14N4O2S2.C14H12N4O2S2.C14H13N3O2S2/c1-20(2,3)16-9-15(14-7-5-4-6-8-14)10-17(11-16)26(23,24)19-13-22-18(12-21)25-19;1-4-12-5-13(17-10(2)20-23-11(17)3)7-14(6-12)25(21,22)16-9-19-15(8-18)24-16;1-2-12-6-14(13-4-3-5-20(21)11-13)8-15(7-12)25(22,23)17-10-19-16(9-18)24-17;1-2-11-5-13(12-3-4-21-10-12)7-14(6-11)23(19,20)16-9-18-15(8-17)22-16;1-18-9-11(7-17-18)10-3-2-4-12(5-10)22(19,20)14-8-16-13(6-15)21-14;15-6-12-16-9-13(21-12)22(19,20)11-7-17-14(18-8-11)10-4-2-1-3-5-10;15-8-12-6-7-14(20-12)21(18,19)13-9-16-17(10-13)11-4-2-1-3-5-11/h4-11,13H,12,21H2,1-3H3;5-7,9H,4,8,18H2,1-3H3;3-8,10-11H,2,9,18H2,1H3;3-7,9-10H,2,8,17H2,1H3;2-5,7-9H,6,15H2,1H3;1-5,7-9H,6,15H2;1-7,9-10H,8,15H2.
What are the key properties of [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 2490.27 g/mol, XLogP of 19.64, 31 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-ethyl-5-(1-oxidopyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;[5-[3-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;[5-(1-phenylpyrazol-4-yl)sulfonylthiophen-2-yl]methanamine;[5-(2-phenylpyrimidin-5-yl)sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 158157289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).