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

C27H24N6OS — CID 51030250

IUPAC4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C27H24N6OS/c1-17-9-22(12-23(10-17)33-14-19(3)29-16-33)30-26(34)20-7-6-18(2)24(11-20)31-27-32-25(15-35-27)21-5-4-8-28-13-21/h4-16H,1-3H3,(H,30,34)(H,31,32)
InChIKeyJLNFEMZJZFVZHH-UHFFFAOYSA-N
MW480.60 g/mol
LogP6.31
Rot. Bonds6

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

4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030250) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51030250
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C27H24N6OS/c1-17-9-22(12-23(10-17)33-14-19(3)29-16-33)30-26(34)20-7-6-18(2)24(11-20)31-27-32-25(15-35-27)21-5-4-8-28-13-21/h4-16H,1-3H3,(H,30,34)(H,31,32)
InChIKeyJLNFEMZJZFVZHH-UHFFFAOYSA-N
XLogP6.31
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.31
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-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030250) is 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc(-n2cnc(C)c2)c1.
What is the InChIKey of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is JLNFEMZJZFVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c1-17-9-22(12-23(10-17)33-14-19(3)29-16-33)30-26(34)20-7-6-18(2)24(11-20)31-27-32-25(15-35-27)21-5-4-8-28-13-21/h4-16H,1-3H3,(H,30,34)(H,31,32).
What are the key properties of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 480.60 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).