(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide

C20H27N5O6S — CID 163173679

IUPAC(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(S(C)(=O)=O)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1
InChIInChI=1S/C20H27N5O6S/c1-13(26)14-5-7-15(8-6-14)22-20(29)24-10-11-25(32(2,30)31)17(12-24)19(28)23-16-4-3-9-21-18(16)27/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,21,27)(H,22,29)(H,23,28)/t16-,17+/m1/s1
InChIKeyWJUIFRVFJAFOSU-SJORKVTESA-N
MW465.53 g/mol
LogP-0.24
Rot. Bonds5

About (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide

(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide (PubChem CID 163173679) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
PubChem CID163173679
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC Name(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(S(C)(=O)=O)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1
InChIInChI=1S/C20H27N5O6S/c1-13(26)14-5-7-15(8-6-14)22-20(29)24-10-11-25(32(2,30)31)17(12-24)19(28)23-16-4-3-9-21-18(16)27/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,21,27)(H,22,29)(H,23,28)/t16-,17+/m1/s1
InChIKeyWJUIFRVFJAFOSU-SJORKVTESA-N
XLogP-0.24
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
CID 7674055
(2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 7682019
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
(2R)-1-(4-fluorophenyl)sulfonyl-4-methylsulfonyl-N-[(3R)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 162810420
5-oxo-5-[(2R)-2-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]-4-(phenylcarbamoyl)piperazin-1-yl]pentanoic acid
CID 40534565
(3S)-N-(4-acetylphenyl)-2-oxopiperidine-3-carboxamide
CID 7046052
(2R)-1-(4-methoxybenzoyl)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 11912362
1-[4-(dimethylamino)benzoyl]-4-methylsulfonyl-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 162812005
(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 7682191
1-(4-fluorophenyl)sulfonyl-4-(morpholine-4-carbonyl)-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 73139128
(2S)-1,4-bis(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 9419644
1-N-(3-methoxyphenyl)-3-N-(2-oxopiperidin-3-yl)-4-(pyrazine-2-carbonyl)piperazine-1,3-dicarboxamide
CID 78524400

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide (CID 163173679) is (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide is CC(=O)c1ccc(NC(=O)N2CCN(S(C)(=O)=O)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1.
What is the InChIKey of (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
The InChIKey is WJUIFRVFJAFOSU-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-13(26)14-5-7-15(8-6-14)22-20(29)24-10-11-25(32(2,30)31)17(12-24)19(28)23-16-4-3-9-21-18(16)27/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,21,27)(H,22,29)(H,23,28)/t16-,17+/m1/s1.
What are the key properties of (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide has a molecular weight of 465.53 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide is sourced from PubChem (CID 163173679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).