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

C16H14ClN3O2S — CID 99819505

IUPACN-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-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+/m0/s1
InChIKeyAEEOXUPOYAUIMI-QWHCGFSZSA-N
MW347.83 g/mol
LogP3.64
Rot. Bonds4

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

N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 99819505) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID99819505
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC NameN-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-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+/m0/s1
InChIKeyAEEOXUPOYAUIMI-QWHCGFSZSA-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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Related Compounds

N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
CID 99819502
3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 120531633
2-[2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]phenyl]acetic acid
CID 120522164
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 120513587
4-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 120515303
4-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120524586
N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
CID 96568893
2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-phenylbutanoic acid
CID 120519095
5-[[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110381
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
CID 124514121
5-cyclohexyl-4-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 122056923

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide (CID 99819505) is N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-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-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is AEEOXUPOYAUIMI-QWHCGFSZSA-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+/m0/s1.
What are the key properties of N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide?
N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-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-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99819505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).