1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C22H30N4O5S2 — CID 55952647

IUPAC1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)C(C)C)cc1
InChIInChI=1S/C22H30N4O5S2/c1-14(2)19(25-33(29,30)18-7-5-17(31-4)6-8-18)21(28)26-11-9-16(10-12-26)20(27)24-22-23-15(3)13-32-22/h5-8,13-14,16,19,25H,9-12H2,1-4H3,(H,23,24,27)/t19-/m0/s1
InChIKeyNUXTYPCZWZIVIK-IBGZPJMESA-N
MW494.64 g/mol
LogP2.64
Rot. Bonds8

About 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55952647) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55952647
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC Name1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)C(C)C)cc1
InChIInChI=1S/C22H30N4O5S2/c1-14(2)19(25-33(29,30)18-7-5-17(31-4)6-8-18)21(28)26-11-9-16(10-12-26)20(27)24-22-23-15(3)13-32-22/h5-8,13-14,16,19,25H,9-12H2,1-4H3,(H,23,24,27)/t19-/m0/s1
InChIKeyNUXTYPCZWZIVIK-IBGZPJMESA-N
XLogP2.64
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950991
1-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951132
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
1-(3,5-dimethoxybenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 46471788
N-cyclohexyl-4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55938529
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
1-[4-(difluoromethylsulfonyl)benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952007
1-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951510
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
1-(2-methyl-5-methylsulfonylbenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951244
4-N-(2-methoxyphenyl)-1-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 86986741

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55952647) is 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)C(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is NUXTYPCZWZIVIK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-14(2)19(25-33(29,30)18-7-5-17(31-4)6-8-18)21(28)26-11-9-16(10-12-26)20(27)24-22-23-15(3)13-32-22/h5-8,13-14,16,19,25H,9-12H2,1-4H3,(H,23,24,27)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55952647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).