2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

C20H21N3O4S — CID 167959146

IUPAC2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)s1
InChIInChI=1S/C20H21N3O4S/c24-17-5-2-8-23(17)15-4-1-3-14(11-15)19(25)22-9-6-13(7-10-22)18-21-12-16(28-18)20(26)27/h1,3-4,11-13H,2,5-10H2,(H,26,27)
InChIKeyGVBCSIPZLJCXRG-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.99
Rot. Bonds4

About 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 167959146) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID167959146
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)s1
InChIInChI=1S/C20H21N3O4S/c24-17-5-2-8-23(17)15-4-1-3-14(11-15)19(25)22-9-6-13(7-10-22)18-21-12-16(28-18)20(26)27/h1,3-4,11-13H,2,5-10H2,(H,26,27)
InChIKeyGVBCSIPZLJCXRG-UHFFFAOYSA-N
XLogP2.99
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
N-(5-methyl-2-pyridinyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 55810049
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46456227
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
2-[(2R)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125119172
2-(oxolan-2-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 126774162
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 51300296
1-[3-[4-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 92625147
1-[3-(3-phenoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110427239

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid (CID 167959146) is 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)s1.
What is the InChIKey of 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GVBCSIPZLJCXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-17-5-2-8-23(17)15-4-1-3-14(11-15)19(25)22-9-6-13(7-10-22)18-21-12-16(28-18)20(26)27/h1,3-4,11-13H,2,5-10H2,(H,26,27).
What are the key properties of 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167959146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).