N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide

C18H17ClN2O3 — CID 91073018

IUPACN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@H]1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccno1
InChIInChI=1S/C18H17ClN2O3/c19-14-4-1-3-13(11-14)6-9-18(23)8-2-5-15(12-18)21-17(22)16-7-10-20-24-16/h1,3-4,7,10-11,15,23H,2,5,8,12H2,(H,21,22)/t15-,18?/m0/s1
InChIKeyIJBABWODIYGOGK-BUSXIPJBSA-N
MW344.80 g/mol
LogP2.78
Rot. Bonds2

About N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide

N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide (PubChem CID 91073018) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
PubChem CID91073018
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@H]1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccno1
InChIInChI=1S/C18H17ClN2O3/c19-14-4-1-3-13(11-14)6-9-18(23)8-2-5-15(12-18)21-17(22)16-7-10-20-24-16/h1,3-4,7,10-11,15,23H,2,5,8,12H2,(H,21,22)/t15-,18?/m0/s1
InChIKeyIJBABWODIYGOGK-BUSXIPJBSA-N
XLogP2.78
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 142763691
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
CID 66869398
2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 161152047

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide (CID 91073018) is N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide is O=C(N[C@H]1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccno1.
What is the InChIKey of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide?
The InChIKey is IJBABWODIYGOGK-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-14-4-1-3-13(11-14)6-9-18(23)8-2-5-15(12-18)21-17(22)16-7-10-20-24-16/h1,3-4,7,10-11,15,23H,2,5,8,12H2,(H,21,22)/t15-,18?/m0/s1.
What are the key properties of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide?
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91073018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).