2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine

C65H58F3N13O2S3 — CID 87980590

IUPAC2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESCc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H27N5OS.C23H17F3N4OS.C15H14N4S/c1-18-6-8-20(14-24(18)30-27-31-25(17-34-27)21-5-4-10-29-15-21)23-13-19(7-9-22(23)26(28)33)16-32-11-2-3-12-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h4-10,13-15,17H,2-3,11-12,16H2,1H3,(H2,28,33)(H,30,31);2-13H,1H3,(H,28,31)(H,29,30);2-9H,16H2,1H3,(H,18,19)
InChIKeyXELXCGCHRSPMBM-UHFFFAOYSA-N
MW1206.46 g/mol
LogP15.99
Rot. Bonds15

About 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine

2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine (PubChem CID 87980590) has the molecular formula C65H58F3N13O2S3 and a molecular weight of 1206.46 g/mol. Its IUPAC name is 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
PubChem CID87980590
Molecular FormulaC65H58F3N13O2S3
Molecular Weight1206.46 g/mol
Exact Mass1205.40
IUPAC Name2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESCc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H27N5OS.C23H17F3N4OS.C15H14N4S/c1-18-6-8-20(14-24(18)30-27-31-25(17-34-27)21-5-4-10-29-15-21)23-13-19(7-9-22(23)26(28)33)16-32-11-2-3-12-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h4-10,13-15,17H,2-3,11-12,16H2,1H3,(H2,28,33)(H,30,31);2-13H,1H3,(H,28,31)(H,29,30);2-9H,16H2,1H3,(H,18,19)
InChIKeyXELXCGCHRSPMBM-UHFFFAOYSA-N
XLogP15.99
TPSA214.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001206.46
LogP ≤ 515.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine (CID 87980590) is 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine is Cc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The InChIKey is XELXCGCHRSPMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS.C23H17F3N4OS.C15H14N4S/c1-18-6-8-20(14-24(18)30-27-31-25(17-34-27)21-5-4-10-29-15-21)23-13-19(7-9-22(23)26(28)33)16-32-11-2-3-12-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h4-10,13-15,17H,2-3,11-12,16H2,1H3,(H2,28,33)(H,30,31);2-13H,1H3,(H,28,31)(H,29,30);2-9H,16H2,1H3,(H,18,19).
What are the key properties of 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine has a molecular weight of 1206.46 g/mol, XLogP of 15.99, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 87980590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).