1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

C17H22N4O3 — CID 96569829

IUPAC1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1nnc(-c2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3CO)cc2)o1
InChIInChI=1S/C17H22N4O3/c1-11-20-21-16(24-11)12-6-8-14(9-7-12)18-17(23)19-15-5-3-2-4-13(15)10-22/h6-9,13,15,22H,2-5,10H2,1H3,(H2,18,19,23)/t13-,15-/m1/s1
InChIKeyHZXHJSYQJBLTPV-UKRRQHHQSA-N
MW330.39 g/mol
LogP2.72
Rot. Bonds4

About 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 96569829) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID96569829
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1nnc(-c2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3CO)cc2)o1
InChIInChI=1S/C17H22N4O3/c1-11-20-21-16(24-11)12-6-8-14(9-7-12)18-17(23)19-15-5-3-2-4-13(15)10-22/h6-9,13,15,22H,2-5,10H2,1H3,(H2,18,19,23)/t13-,15-/m1/s1
InChIKeyHZXHJSYQJBLTPV-UKRRQHHQSA-N
XLogP2.72
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 103716143
1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 98285792
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96525263
2-(hydroxymethyl)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 111618266
1-[2-(hydroxymethyl)cyclohexyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111631266
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[[(2S,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 97009416
1-cyclohexyl-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 110748367
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]oxamide
CID 124648090
2-amino-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 164831396
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 97271844
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
N-cyclopropyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 110693154

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea (CID 96569829) is 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea is Cc1nnc(-c2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3CO)cc2)o1.
What is the InChIKey of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is HZXHJSYQJBLTPV-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-20-21-16(24-11)12-6-8-14(9-7-12)18-17(23)19-15-5-3-2-4-13(15)10-22/h6-9,13,15,22H,2-5,10H2,1H3,(H2,18,19,23)/t13-,15-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 330.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 96569829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).