(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide

C22H28N4O4S2 — CID 138556674

IUPAC(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1CC[C@H](CC(C(=O)Nc2ncc(C)s2)c2ccc(S(=O)(=O)C3CC3)cc2)C1
InChIInChI=1S/C22H28N4O4S2/c1-14-12-24-21(31-14)25-20(27)19(11-15-9-10-26(13-15)22(28)23-2)16-3-5-17(6-4-16)32(29,30)18-7-8-18/h3-6,12,15,18-19H,7-11,13H2,1-2H3,(H,23,28)(H,24,25,27)/t15-,19?/m1/s1
InChIKeyCJWZINQXBBZOMK-NYRJJRHWSA-N
MW476.62 g/mol
LogP3.16
Rot. Bonds7

About (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide

(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 138556674) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
PubChem CID138556674
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1CC[C@H](CC(C(=O)Nc2ncc(C)s2)c2ccc(S(=O)(=O)C3CC3)cc2)C1
InChIInChI=1S/C22H28N4O4S2/c1-14-12-24-21(31-14)25-20(27)19(11-15-9-10-26(13-15)22(28)23-2)16-3-5-17(6-4-16)32(29,30)18-7-8-18/h3-6,12,15,18-19H,7-11,13H2,1-2H3,(H,23,28)(H,24,25,27)/t15-,19?/m1/s1
InChIKeyCJWZINQXBBZOMK-NYRJJRHWSA-N
XLogP3.16
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556681
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
CID 118268348
2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 138556670
(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
CID 158392917
3-cyclopentyl-2-(6-methylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 142933315
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
CID 25013433
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
3-cyclopentyl-2-(4-cyclopropylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87419743
ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
CID 56640460
(2R)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 143125890
4-benzylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 119105567

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide (CID 138556674) is (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1CC[C@H](CC(C(=O)Nc2ncc(C)s2)c2ccc(S(=O)(=O)C3CC3)cc2)C1.
What is the InChIKey of (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is CJWZINQXBBZOMK-NYRJJRHWSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-14-12-24-21(31-14)25-20(27)19(11-15-9-10-26(13-15)22(28)23-2)16-3-5-17(6-4-16)32(29,30)18-7-8-18/h3-6,12,15,18-19H,7-11,13H2,1-2H3,(H,23,28)(H,24,25,27)/t15-,19?/m1/s1.
What are the key properties of (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide?
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 138556674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).