N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide

C16H14ClN3O2S — CID 99819502

IUPACN-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
SMILESN#C[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O2S/c17-11-5-2-1-4-10(11)12(8-18)20-15(21)14-9-19-16(23-14)13-6-3-7-22-13/h1-2,4-5,9,12-13H,3,6-7H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyAEEOXUPOYAUIMI-OLZOCXBDSA-N
MW347.83 g/mol
LogP3.64
Rot. Bonds4

About N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide

N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 99819502) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID99819502
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC NameN-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
SMILESN#C[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O2S/c17-11-5-2-1-4-10(11)12(8-18)20-15(21)14-9-19-16(23-14)13-6-3-7-22-13/h1-2,4-5,9,12-13H,3,6-7H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyAEEOXUPOYAUIMI-OLZOCXBDSA-N
XLogP3.64
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide (CID 99819502) is N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide is N#C[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccccc1Cl.
What is the InChIKey of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is AEEOXUPOYAUIMI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c17-11-5-2-1-4-10(11)12(8-18)20-15(21)14-9-19-16(23-14)13-6-3-7-22-13/h1-2,4-5,9,12-13H,3,6-7H2,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 347.83 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99819502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).