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

C26H21ClN6OS — CID 51030534

IUPACN-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(Cl)cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)c2)cn1
InChIInChI=1S/C26H21ClN6OS/c1-16-5-6-18(8-23(16)31-26-32-24(14-35-26)19-4-3-7-28-12-19)25(34)30-21-9-20(27)10-22(11-21)33-13-17(2)29-15-33/h3-15H,1-2H3,(H,30,34)(H,31,32)
InChIKeyKHJDQKZFRSJLLK-UHFFFAOYSA-N
MW501.02 g/mol
LogP6.66
Rot. Bonds6

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

N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030534) has the molecular formula C26H21ClN6OS and a molecular weight of 501.02 g/mol. Its IUPAC name is N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51030534
Molecular FormulaC26H21ClN6OS
Molecular Weight501.02 g/mol
Exact Mass500.12
IUPAC NameN-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(Cl)cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)c2)cn1
InChIInChI=1S/C26H21ClN6OS/c1-16-5-6-18(8-23(16)31-26-32-24(14-35-26)19-4-3-7-28-12-19)25(34)30-21-9-20(27)10-22(11-21)33-13-17(2)29-15-33/h3-15H,1-2H3,(H,30,34)(H,31,32)
InChIKeyKHJDQKZFRSJLLK-UHFFFAOYSA-N
XLogP6.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030534) is N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(Cl)cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)c2)cn1.
What is the InChIKey of N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is KHJDQKZFRSJLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6OS/c1-16-5-6-18(8-23(16)31-26-32-24(14-35-26)19-4-3-7-28-12-19)25(34)30-21-9-20(27)10-22(11-21)33-13-17(2)29-15-33/h3-15H,1-2H3,(H,30,34)(H,31,32).
What are the key properties of N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 501.02 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).