N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

C22H25BrN4O2S — CID 55532900

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1cc(C)n(CCC(=O)N(CC2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C22H25BrN4O2S/c1-15-12-16(2)27(25-15)10-9-21(28)26(13-19-4-3-11-29-19)22-24-20(14-30-22)17-5-7-18(23)8-6-17/h5-8,12,14,19H,3-4,9-11,13H2,1-2H3
InChIKeyGRRNPBGZLMEOCC-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.99
Rot. Bonds7

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 55532900) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID55532900
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1cc(C)n(CCC(=O)N(CC2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C22H25BrN4O2S/c1-15-12-16(2)27(25-15)10-9-21(28)26(13-19-4-3-11-29-19)22-24-20(14-30-22)17-5-7-18(23)8-6-17/h5-8,12,14,19H,3-4,9-11,13H2,1-2H3
InChIKeyGRRNPBGZLMEOCC-UHFFFAOYSA-N
XLogP4.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3189591
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30669342
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1172683
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 16563094
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 7124782
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646
3-methyl-N-(oxolan-2-ylmethyl)-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3173530
3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 1139457
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1176010
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 43024732

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide (CID 55532900) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide is Cc1cc(C)n(CCC(=O)N(CC2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)n1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is GRRNPBGZLMEOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c1-15-12-16(2)27(25-15)10-9-21(28)26(13-19-4-3-11-29-19)22-24-20(14-30-22)17-5-7-18(23)8-6-17/h5-8,12,14,19H,3-4,9-11,13H2,1-2H3.
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 489.44 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 55532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).