(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C17H19N3O3S — CID 70778657

IUPAC(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)s1
InChIInChI=1S/C17H19N3O3S/c1-10-15(24-11(2)19-10)7-16(21)20-8-13(14(9-20)17(22)23)12-3-5-18-6-4-12/h3-6,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyWDLKRTCUNMJXMQ-UONOGXRCSA-N
MW345.42 g/mol
LogP2.02
Rot. Bonds4

About (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 70778657) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID70778657
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)s1
InChIInChI=1S/C17H19N3O3S/c1-10-15(24-11(2)19-10)7-16(21)20-8-13(14(9-20)17(22)23)12-3-5-18-6-4-12/h3-6,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyWDLKRTCUNMJXMQ-UONOGXRCSA-N
XLogP2.02
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 70778657) is (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is Cc1nc(C)c(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)s1.
What is the InChIKey of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is WDLKRTCUNMJXMQ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-15(24-11(2)19-10)7-16(21)20-8-13(14(9-20)17(22)23)12-3-5-18-6-4-12/h3-6,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70778657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).