5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C17H17N3O3S — CID 164643198

IUPAC5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESCc1csc(C[C@H]2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)C2)n1
InChIInChI=1S/C17H17N3O3S/c1-10-9-24-15(18-10)6-11-4-5-20(8-11)16(21)12-2-3-14-13(7-12)19-17(22)23-14/h2-3,7,9,11H,4-6,8H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyKTEUOVMUBOOXSE-LLVKDONJSA-N
MW343.41 g/mol
LogP2.59
Rot. Bonds3

About 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one

5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 164643198) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID164643198
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESCc1csc(C[C@H]2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)C2)n1
InChIInChI=1S/C17H17N3O3S/c1-10-9-24-15(18-10)6-11-4-5-20(8-11)16(21)12-2-3-14-13(7-12)19-17(22)23-14/h2-3,7,9,11H,4-6,8H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyKTEUOVMUBOOXSE-LLVKDONJSA-N
XLogP2.59
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 166317610
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
(4-chlorophenyl)-[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 125016946
6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461
5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 167868688
N-(3-methoxy-6-methyl-2-pyridinyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide
CID 154780813
N-(2,2-dimethylpropyl)-4-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxamide
CID 110812839
pyridin-2-yl-[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 125024711
(3-methyl-2-pyridinyl)-[3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 127245569
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529
6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 154847156

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 164643198) is 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one is Cc1csc(C[C@H]2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)C2)n1.
What is the InChIKey of 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KTEUOVMUBOOXSE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-9-24-15(18-10)6-11-4-5-20(8-11)16(21)12-2-3-14-13(7-12)19-17(22)23-14/h2-3,7,9,11H,4-6,8H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 343.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 164643198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).