2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide

C23H27ClN4O3S — CID 55727911

IUPAC2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-32-15-10-20(27-21(29)18-4-2-3-5-19(18)24)22(30)26-17-8-13-28(14-9-17)23(31)16-6-11-25-12-7-16/h2-7,11-12,17,20H,8-10,13-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyQTCQNBCWIZHBIH-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.01
Rot. Bonds8

About 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide (PubChem CID 55727911) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
PubChem CID55727911
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-32-15-10-20(27-21(29)18-4-2-3-5-19(18)24)22(30)26-17-8-13-28(14-9-17)23(31)16-6-11-25-12-7-16/h2-7,11-12,17,20H,8-10,13-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyQTCQNBCWIZHBIH-UHFFFAOYSA-N
XLogP3.01
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24685827
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
N-[1-[(1-benzylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42910422
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-chloro-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108550779
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide
CID 55621795
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319
N-[1-(4-bromobenzoyl)piperidin-4-yl]-2-chlorobenzamide
CID 108550788

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide (CID 55727911) is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide?
The InChIKey is QTCQNBCWIZHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-32-15-10-20(27-21(29)18-4-2-3-5-19(18)24)22(30)26-17-8-13-28(14-9-17)23(31)16-6-11-25-12-7-16/h2-7,11-12,17,20H,8-10,13-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide has a molecular weight of 475.01 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 55727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).