(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C22H30N4O3S2 — CID 46680103

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(CN3CCCC(C)C3)cs2)cc1
InChIInChI=1S/C22H30N4O3S2/c1-16-7-9-19(10-8-16)31(28,29)26-12-4-6-20(26)21(27)24-22-23-18(15-30-22)14-25-11-3-5-17(2)13-25/h7-10,15,17,20H,3-6,11-14H2,1-2H3,(H,23,24,27)/t17?,20-/m0/s1
InChIKeyLFTUCVUNDBRQCV-OZBJMMHXSA-N
MW462.64 g/mol
LogP3.48
Rot. Bonds6

About (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46680103) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID46680103
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(CN3CCCC(C)C3)cs2)cc1
InChIInChI=1S/C22H30N4O3S2/c1-16-7-9-19(10-8-16)31(28,29)26-12-4-6-20(26)21(27)24-22-23-18(15-30-22)14-25-11-3-5-17(2)13-25/h7-10,15,17,20H,3-6,11-14H2,1-2H3,(H,23,24,27)/t17?,20-/m0/s1
InChIKeyLFTUCVUNDBRQCV-OZBJMMHXSA-N
XLogP3.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
2-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 46680066
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827355
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 17458113
2-(2-methylphenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46680251
3,3-dimethyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 51298761
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119831162
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxamide
CID 51298742
2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 35843578
3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680019

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 46680103) is (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(CN3CCCC(C)C3)cs2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LFTUCVUNDBRQCV-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-16-7-9-19(10-8-16)31(28,29)26-12-4-6-20(26)21(27)24-22-23-18(15-30-22)14-25-11-3-5-17(2)13-25/h7-10,15,17,20H,3-6,11-14H2,1-2H3,(H,23,24,27)/t17?,20-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46680103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).