4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C29H28N6OS — CID 51030713

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(C)C)c2)cn1
InChIInChI=1S/C29H28N6OS/c1-18(2)23-10-24(13-25(11-23)35-15-20(4)31-17-35)32-28(36)21-8-7-19(3)26(12-21)33-29-34-27(16-37-29)22-6-5-9-30-14-22/h5-18H,1-4H3,(H,32,36)(H,33,34)
InChIKeyYYBHKLYUXAWHPX-UHFFFAOYSA-N
MW508.65 g/mol
LogP7.13
Rot. Bonds7

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030713) has the molecular formula C29H28N6OS and a molecular weight of 508.65 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51030713
Molecular FormulaC29H28N6OS
Molecular Weight508.65 g/mol
Exact Mass508.20
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(C)C)c2)cn1
InChIInChI=1S/C29H28N6OS/c1-18(2)23-10-24(13-25(11-23)35-15-20(4)31-17-35)32-28(36)21-8-7-19(3)26(12-21)33-29-34-27(16-37-29)22-6-5-9-30-14-22/h5-18H,1-4H3,(H,32,36)(H,33,34)
InChIKeyYYBHKLYUXAWHPX-UHFFFAOYSA-N
XLogP7.13
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030713) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(C)C)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is YYBHKLYUXAWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6OS/c1-18(2)23-10-24(13-25(11-23)35-15-20(4)31-17-35)32-28(36)21-8-7-19(3)26(12-21)33-29-34-27(16-37-29)22-6-5-9-30-14-22/h5-18H,1-4H3,(H,32,36)(H,33,34).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 508.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-propan-2-ylphenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).