5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide

C22H25ClN4O5S2 — CID 69216244

IUPAC5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(N3CCCCC3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C22H25ClN4O5S2/c1-34(31,32)26-12-16(17(13-26)25-22(30)18-9-10-19(23)33-18)24-21(29)14-5-7-15(8-6-14)27-11-3-2-4-20(27)28/h5-10,16-17H,2-4,11-13H2,1H3,(H,24,29)(H,25,30)/t16-,17+/m0/s1
InChIKeyGWOYRGPVOWSYQF-DLBZAZTESA-N
MW525.05 g/mol
LogP2.09
Rot. Bonds6

About 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 69216244) has the molecular formula C22H25ClN4O5S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID69216244
Molecular FormulaC22H25ClN4O5S2
Molecular Weight525.05 g/mol
Exact Mass524.10
IUPAC Name5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(N3CCCCC3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C22H25ClN4O5S2/c1-34(31,32)26-12-16(17(13-26)25-22(30)18-9-10-19(23)33-18)24-21(29)14-5-7-15(8-6-14)27-11-3-2-4-20(27)28/h5-10,16-17H,2-4,11-13H2,1H3,(H,24,29)(H,25,30)/t16-,17+/m0/s1
InChIKeyGWOYRGPVOWSYQF-DLBZAZTESA-N
XLogP2.09
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69439131
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-1-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 69437051
5-chloro-N-[4-(hydroxymethyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 18453042
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
N-cyclopropyl-4-(2-oxopiperidin-1-yl)benzamide
CID 18105948
6-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thieno[2,3-b]pyridine-2-carboxamide
CID 22240412
N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91037315
5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide
CID 69438796
N-[(3R)-1-acetyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 58845319
N-(2-carbamoylcyclopentyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18453013

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 69216244) is 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide is CS(=O)(=O)N1C[C@H](NC(=O)c2ccc(N3CCCCC3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is GWOYRGPVOWSYQF-DLBZAZTESA-N. The full InChI is InChI=1S/C22H25ClN4O5S2/c1-34(31,32)26-12-16(17(13-26)25-22(30)18-9-10-19(23)33-18)24-21(29)14-5-7-15(8-6-14)27-11-3-2-4-20(27)28/h5-10,16-17H,2-4,11-13H2,1H3,(H,24,29)(H,25,30)/t16-,17+/m0/s1.
What are the key properties of 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69216244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).