N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide

C29H40N6O6S — CID 142914929

IUPACN-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N[C@H]2CC[C@H](C(=O)N(C)C)C[C@H]2NC(=O)C2CCN(S(=O)(=O)C3C=CC=CC3)CC2)nc1
InChIInChI=1S/C29H40N6O6S/c1-19-9-12-25(30-18-19)33-28(38)27(37)31-23-11-10-21(29(39)34(2)3)17-24(23)32-26(36)20-13-15-35(16-14-20)42(40,41)22-7-5-4-6-8-22/h4-7,9,12,18,20-24H,8,10-11,13-17H2,1-3H3,(H,31,37)(H,32,36)(H,30,33,38)/t21-,22?,23-,24+/m0/s1
InChIKeyNMCWGILFZHKGCY-KWDCZQRMSA-N
MW600.74 g/mol
LogP1.11
Rot. Bonds7

About N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide

N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide (PubChem CID 142914929) has the molecular formula C29H40N6O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide
PubChem CID142914929
Molecular FormulaC29H40N6O6S
Molecular Weight600.74 g/mol
Exact Mass600.27
IUPAC NameN-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N[C@H]2CC[C@H](C(=O)N(C)C)C[C@H]2NC(=O)C2CCN(S(=O)(=O)C3C=CC=CC3)CC2)nc1
InChIInChI=1S/C29H40N6O6S/c1-19-9-12-25(30-18-19)33-28(38)27(37)31-23-11-10-21(29(39)34(2)3)17-24(23)32-26(36)20-13-15-35(16-14-20)42(40,41)22-7-5-4-6-8-22/h4-7,9,12,18,20-24H,8,10-11,13-17H2,1-3H3,(H,31,37)(H,32,36)(H,30,33,38)/t21-,22?,23-,24+/m0/s1
InChIKeyNMCWGILFZHKGCY-KWDCZQRMSA-N
XLogP1.11
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide with MolForge

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[4-(dimethylcarbamoyl)-2-(methanesulfonamido)cyclohexyl]oxamide
CID 175687289
N'-(5-chloro-2-pyridinyl)-N-[(1S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate
CID 25104019
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87513112
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
CID 68590714
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 11541559
N-(5-methyl-2-pyridinyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 25162169
N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride
CID 158332935
1-(4-ethylphenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 87032919
trans-(1S,3S)-3-methyl-N-(5-methyl-2-pyridinyl)cyclopentane-1-carboxamide
CID 58763333
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carbonyl)amino]cyclohexyl]oxamide
CID 118753693
N-[5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 23135496
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87252196

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide?
The IUPAC name of N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide (CID 142914929) is N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide?
The canonical SMILES for N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide is Cc1ccc(NC(=O)C(=O)N[C@H]2CC[C@H](C(=O)N(C)C)C[C@H]2NC(=O)C2CCN(S(=O)(=O)C3C=CC=CC3)CC2)nc1.
What is the InChIKey of N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide?
The InChIKey is NMCWGILFZHKGCY-KWDCZQRMSA-N. The full InChI is InChI=1S/C29H40N6O6S/c1-19-9-12-25(30-18-19)33-28(38)27(37)31-23-11-10-21(29(39)34(2)3)17-24(23)32-26(36)20-13-15-35(16-14-20)42(40,41)22-7-5-4-6-8-22/h4-7,9,12,18,20-24H,8,10-11,13-17H2,1-3H3,(H,31,37)(H,32,36)(H,30,33,38)/t21-,22?,23-,24+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide?
N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide has a molecular weight of 600.74 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide is sourced from PubChem (CID 142914929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).