(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide

C28H33N5O4S — CID 98345147

IUPAC(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCc5ccccc54)c3C)C2)cc1
InChIInChI=1S/C28H33N5O4S/c1-19-10-12-24(13-11-19)29-28(35)23-8-6-15-31(17-23)38(36,37)27-20(2)30-33(21(27)3)18-26(34)32-16-14-22-7-4-5-9-25(22)32/h4-5,7,9-13,23H,6,8,14-18H2,1-3H3,(H,29,35)/t23-/m0/s1
InChIKeyJOOJLJGWXDXLBU-QHCPKHFHSA-N
MW535.67 g/mol
LogP3.44
Rot. Bonds6

About (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide

(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide (PubChem CID 98345147) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
PubChem CID98345147
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCc5ccccc54)c3C)C2)cc1
InChIInChI=1S/C28H33N5O4S/c1-19-10-12-24(13-11-19)29-28(35)23-8-6-15-31(17-23)38(36,37)27-20(2)30-33(21(27)3)18-26(34)32-16-14-22-7-4-5-9-25(22)32/h4-5,7,9-13,23H,6,8,14-18H2,1-3H3,(H,29,35)/t23-/m0/s1
InChIKeyJOOJLJGWXDXLBU-QHCPKHFHSA-N
XLogP3.44
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 98345134
(3R)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 98345100
1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 46365353
(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 92877646
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 98366085
1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
CID 50794589
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46365339
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
3,4-dihydro-2H-quinolin-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92887075
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide (CID 98345147) is (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCc5ccccc54)c3C)C2)cc1.
What is the InChIKey of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is JOOJLJGWXDXLBU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-19-10-12-24(13-11-19)29-28(35)23-8-6-15-31(17-23)38(36,37)27-20(2)30-33(21(27)3)18-26(34)32-16-14-22-7-4-5-9-25(22)32/h4-5,7,9-13,23H,6,8,14-18H2,1-3H3,(H,29,35)/t23-/m0/s1.
What are the key properties of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 98345147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).