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

C21H27N3O2 — CID 164630757

IUPAC1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
SMILESO=C(NC(Cc1ccccc1)c1ncco1)N[C@H]1CCC[C@@H](C2CC2)C1
InChIInChI=1S/C21H27N3O2/c25-21(23-18-8-4-7-17(14-18)16-9-10-16)24-19(20-22-11-12-26-20)13-15-5-2-1-3-6-15/h1-3,5-6,11-12,16-19H,4,7-10,13-14H2,(H2,23,24,25)/t17-,18+,19?/m1/s1
InChIKeySNUBXADCEKLBES-YTYFACEESA-N
MW353.47 g/mol
LogP4.23
Rot. Bonds6

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

1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea (PubChem CID 164630757) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
PubChem CID164630757
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
SMILESO=C(NC(Cc1ccccc1)c1ncco1)N[C@H]1CCC[C@@H](C2CC2)C1
InChIInChI=1S/C21H27N3O2/c25-21(23-18-8-4-7-17(14-18)16-9-10-16)24-19(20-22-11-12-26-20)13-15-5-2-1-3-6-15/h1-3,5-6,11-12,16-19H,4,7-10,13-14H2,(H2,23,24,25)/t17-,18+,19?/m1/s1
InChIKeySNUBXADCEKLBES-YTYFACEESA-N
XLogP4.23
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
The IUPAC name of 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea (CID 164630757) is 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
The canonical SMILES for 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea is O=C(NC(Cc1ccccc1)c1ncco1)N[C@H]1CCC[C@@H](C2CC2)C1.
What is the InChIKey of 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
The InChIKey is SNUBXADCEKLBES-YTYFACEESA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(23-18-8-4-7-17(14-18)16-9-10-16)24-19(20-22-11-12-26-20)13-15-5-2-1-3-6-15/h1-3,5-6,11-12,16-19H,4,7-10,13-14H2,(H2,23,24,25)/t17-,18+,19?/m1/s1.
What are the key properties of 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea?
1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea has a molecular weight of 353.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-cyclopropylcyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea is sourced from PubChem (CID 164630757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).