1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea

C18H20N4O2 — CID 164639051

IUPAC1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
SMILESN#C[C@@H]1CC[C@H](NC(=O)NC(Cc2ccccc2)c2ncco2)C1
InChIInChI=1S/C18H20N4O2/c19-12-14-6-7-15(10-14)21-18(23)22-16(17-20-8-9-24-17)11-13-4-2-1-3-5-13/h1-5,8-9,14-16H,6-7,10-11H2,(H2,21,22,23)/t14-,15+,16?/m1/s1
InChIKeyNUQMRNNSQAENEZ-YSPPHNQVSA-N
MW324.38 g/mol
LogP2.95
Rot. Bonds5

About 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea

1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea (PubChem CID 164639051) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
PubChem CID164639051
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
SMILESN#C[C@@H]1CC[C@H](NC(=O)NC(Cc2ccccc2)c2ncco2)C1
InChIInChI=1S/C18H20N4O2/c19-12-14-6-7-15(10-14)21-18(23)22-16(17-20-8-9-24-17)11-13-4-2-1-3-5-13/h1-5,8-9,14-16H,6-7,10-11H2,(H2,21,22,23)/t14-,15+,16?/m1/s1
InChIKeyNUQMRNNSQAENEZ-YSPPHNQVSA-N
XLogP2.95
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
The IUPAC name of 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea (CID 164639051) is 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
The canonical SMILES for 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea is N#C[C@@H]1CC[C@H](NC(=O)NC(Cc2ccccc2)c2ncco2)C1.
What is the InChIKey of 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
The InChIKey is NUQMRNNSQAENEZ-YSPPHNQVSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-12-14-6-7-15(10-14)21-18(23)22-16(17-20-8-9-24-17)11-13-4-2-1-3-5-13/h1-5,8-9,14-16H,6-7,10-11H2,(H2,21,22,23)/t14-,15+,16?/m1/s1.
What are the key properties of 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea has a molecular weight of 324.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-cyanocyclopentyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea is sourced from PubChem (CID 164639051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).