(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

C19H17ClN4OS — CID 154636981

IUPAC(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccnc1Cl)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/t16-/m0/s1
InChIKeyGWPQDCLGLHJPSX-INIZCTEOSA-N
MW384.89 g/mol
LogP5.23
Rot. Bonds3

About (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154636981) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID154636981
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccnc1Cl)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/t16-/m0/s1
InChIKeyGWPQDCLGLHJPSX-INIZCTEOSA-N
XLogP5.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (CID 154636981) is (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is O=C(Nc1cccnc1Cl)N1CCC[C@H]1c1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is GWPQDCLGLHJPSX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).