N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide

C25H22ClN3OS — CID 4702247

IUPACN-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2cccc(Cl)c2)c2ccccn2)c1C
InChIInChI=1S/C25H22ClN3OS/c1-16-17(2)31-25(29-24(30)18-9-4-3-5-10-18)22(16)23(21-13-6-7-14-27-21)28-20-12-8-11-19(26)15-20/h3-15,23,28H,1-2H3,(H,29,30)
InChIKeyYGYZFAQLOKICBO-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.87
Rot. Bonds6

About N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4702247) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4702247
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC NameN-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2cccc(Cl)c2)c2ccccn2)c1C
InChIInChI=1S/C25H22ClN3OS/c1-16-17(2)31-25(29-24(30)18-9-4-3-5-10-18)22(16)23(21-13-6-7-14-27-21)28-20-12-8-11-19(26)15-20/h3-15,23,28H,1-2H3,(H,29,30)
InChIKeyYGYZFAQLOKICBO-UHFFFAOYSA-N
XLogP6.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide
CID 93064766
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702234
N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[4,5-dimethyl-3-[(R)-pyridin-4-yl-(pyridin-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 93064775
N-[3-[anilino-(2-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702241
N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 4702229
N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671771
N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055827
N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061123
N-[3-[(R)-(4-fluoroanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055686
N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4989171
N-[3-[(R)-(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1034332

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4702247) is N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(Nc2cccc(Cl)c2)c2ccccn2)c1C.
What is the InChIKey of N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is YGYZFAQLOKICBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c1-16-17(2)31-25(29-24(30)18-9-4-3-5-10-18)22(16)23(21-13-6-7-14-27-21)28-20-12-8-11-19(26)15-20/h3-15,23,28H,1-2H3,(H,29,30).
What are the key properties of N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 447.99 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4702247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).