(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C21H26N4O2S — CID 30135085

IUPAC(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nc(CN4CCCCC4)cs3)CC2=O)cc1
InChIInChI=1S/C21H26N4O2S/c1-15-5-7-18(8-6-15)25-12-16(11-19(25)26)20(27)23-21-22-17(14-28-21)13-24-9-3-2-4-10-24/h5-8,14,16H,2-4,9-13H2,1H3,(H,22,23,27)/t16-/m0/s1
InChIKeyIUQWNKSMXAMHNB-INIZCTEOSA-N
MW398.53 g/mol
LogP3.43
Rot. Bonds5

About (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 30135085) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID30135085
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nc(CN4CCCCC4)cs3)CC2=O)cc1
InChIInChI=1S/C21H26N4O2S/c1-15-5-7-18(8-6-15)25-12-16(11-19(25)26)20(27)23-21-22-17(14-28-21)13-24-9-3-2-4-10-24/h5-8,14,16H,2-4,9-13H2,1H3,(H,22,23,27)/t16-/m0/s1
InChIKeyIUQWNKSMXAMHNB-INIZCTEOSA-N
XLogP3.43
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
1-(3-bromophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55583487
2-amino-2-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 120669325
(3R)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 33039214
1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23849053
1-(3,4-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6497645
1-(4-methylphenyl)-5-oxo-N-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 112789393
(3S)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 26009478
1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55334112
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 24611284
1-(4-methylphenyl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 122352811
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108726755

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 30135085) is (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)Nc3nc(CN4CCCCC4)cs3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is IUQWNKSMXAMHNB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-5-7-18(8-6-15)25-12-16(11-19(25)26)20(27)23-21-22-17(14-28-21)13-24-9-3-2-4-10-24/h5-8,14,16H,2-4,9-13H2,1H3,(H,22,23,27)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 30135085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).