1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C18H21N3O3 — CID 111636887

IUPAC1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1nc(-c2cccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)c2)oc1C
InChIInChI=1S/C18H21N3O3/c1-11-12(2)24-17(19-11)14-4-3-5-15(9-14)20-18(23)21-16-7-6-13(8-16)10-22/h3-7,9,13,16,22H,8,10H2,1-2H3,(H2,20,21,23)/t13-,16+/m0/s1
InChIKeyHJLFJMQSZIZTPN-XJKSGUPXSA-N
MW327.38 g/mol
LogP3.02
Rot. Bonds4

About 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111636887) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111636887
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1nc(-c2cccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)c2)oc1C
InChIInChI=1S/C18H21N3O3/c1-11-12(2)24-17(19-11)14-4-3-5-15(9-14)20-18(23)21-16-7-6-13(8-16)10-22/h3-7,9,13,16,22H,8,10H2,1-2H3,(H2,20,21,23)/t13-,16+/m0/s1
InChIKeyHJLFJMQSZIZTPN-XJKSGUPXSA-N
XLogP3.02
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 111631344
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-propan-2-ylurea
CID 47386584
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 60577786
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]urea
CID 95635616
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-naphthalen-2-ylurea
CID 111631436
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(3-methylpyrazol-1-yl)phenyl]urea
CID 75376315
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 71864257
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111636999
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]acetamide
CID 119742581
N-[2-[3-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 55864813
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111631446
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(methylamino)butanamide
CID 119742561

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111636887) is 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is Cc1nc(-c2cccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)c2)oc1C.
What is the InChIKey of 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is HJLFJMQSZIZTPN-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-12(2)24-17(19-11)14-4-3-5-15(9-14)20-18(23)21-16-7-6-13(8-16)10-22/h3-7,9,13,16,22H,8,10H2,1-2H3,(H2,20,21,23)/t13-,16+/m0/s1.
What are the key properties of 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 327.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111636887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).