N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide

C26H29N3OS — CID 24775272

IUPACN-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide
SMILESCSc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCCC4)nc3)ccc2C)cc1
InChIInChI=1S/C26H29N3OS/c1-19-7-8-21(17-24(19)20-9-12-23(31-2)13-10-20)26(30)28-22-11-14-25(27-18-22)29-15-5-3-4-6-16-29/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,28,30)
InChIKeyMEHJIQUIKNWJAG-UHFFFAOYSA-N
MW431.61 g/mol
LogP6.41
Rot. Bonds5

About N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide

N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide (PubChem CID 24775272) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide
PubChem CID24775272
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide
SMILESCSc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCCC4)nc3)ccc2C)cc1
InChIInChI=1S/C26H29N3OS/c1-19-7-8-21(17-24(19)20-9-12-23(31-2)13-10-20)26(30)28-22-11-14-25(27-18-22)29-15-5-3-4-6-16-29/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,28,30)
InChIKeyMEHJIQUIKNWJAG-UHFFFAOYSA-N
XLogP6.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
2-cyclohexyl-1,3-dioxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)isoindole-5-carboxamide
CID 37292360
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 58829523
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
N-(6-piperidin-1-yl-3-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 18144011
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 24775002
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 43704451
4-(2-methylsulfanylimidazol-1-yl)-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 47045704
N-[2-methyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]phenyl]furan-2-carboxamide
CID 30266978
N-(6-amino-3-pyridinyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119515290
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 30267342
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide?
The IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide (CID 24775272) is N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide.
What is the SMILES notation for N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide?
The canonical SMILES for N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide is CSc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCCC4)nc3)ccc2C)cc1.
What is the InChIKey of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide?
The InChIKey is MEHJIQUIKNWJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-19-7-8-21(17-24(19)20-9-12-23(31-2)13-10-20)26(30)28-22-11-14-25(27-18-22)29-15-5-3-4-6-16-29/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,28,30).
What are the key properties of N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide?
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide has a molecular weight of 431.61 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 24775272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).