N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide

C24H31ClN4O4S — CID 77401595

IUPACN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)C1
InChIInChI=1S/C24H31ClN4O4S/c1-34(31,32)29-9-3-5-19(16-29)24(30)28-23-13-21(22(25)15-27-23)18-4-2-6-20(12-18)26-14-17-7-10-33-11-8-17/h2,4,6,12-13,15,17,19,26H,3,5,7-11,14,16H2,1H3,(H,27,28,30)
InChIKeyKABKBWQICXFGOU-UHFFFAOYSA-N
MW507.06 g/mol
LogP3.85
Rot. Bonds7

About N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 77401595) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID77401595
Molecular FormulaC24H31ClN4O4S
Molecular Weight507.06 g/mol
Exact Mass506.18
IUPAC NameN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)C1
InChIInChI=1S/C24H31ClN4O4S/c1-34(31,32)29-9-3-5-19(16-29)24(30)28-23-13-21(22(25)15-27-23)18-4-2-6-20(12-18)26-14-17-7-10-33-11-8-17/h2,4,6,12-13,15,17,19,26H,3,5,7-11,14,16H2,1H3,(H,27,28,30)
InChIKeyKABKBWQICXFGOU-UHFFFAOYSA-N
XLogP3.85
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide
CID 123737371
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 77401600
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-propan-2-ylsulfonylpiperidine-3-carboxamide
CID 67033474
2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone
CID 58284751
tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate
CID 67033539
tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033613
[4-[[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methanol
CID 67691867
methyl 3-[[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67980053
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 67033659
N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 123874054
5-[4-[[3-[2-[[5-[4-[[3-(2-acetamido-5-chloro-4-pyridinyl)anilino]methyl]oxan-2-yl]pyrrolidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]pyridine-3-carboxamide
CID 123460023
1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
CID 123961806

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 77401595) is N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)C1.
What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is KABKBWQICXFGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c1-34(31,32)29-9-3-5-19(16-29)24(30)28-23-13-21(22(25)15-27-23)18-4-2-6-20(12-18)26-14-17-7-10-33-11-8-17/h2,4,6,12-13,15,17,19,26H,3,5,7-11,14,16H2,1H3,(H,27,28,30).
What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 77401595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).