1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea

C15H13ClN4O3S — CID 3815623

IUPAC1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
SMILESO=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O3S/c16-9-3-5-10(6-4-9)17-15(22)19-18-14(21)12-8-11(20-23-12)13-2-1-7-24-13/h1-7,12H,8H2,(H,18,21)(H2,17,19,22)
InChIKeyKWILAUWFLKINFV-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.75
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea

1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea (PubChem CID 3815623) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
PubChem CID3815623
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
SMILESO=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O3S/c16-9-3-5-10(6-4-9)17-15(22)19-18-14(21)12-8-11(20-23-12)13-2-1-7-24-13/h1-7,12H,8H2,(H,18,21)(H2,17,19,22)
InChIKeyKWILAUWFLKINFV-UHFFFAOYSA-N
XLogP2.75
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea (CID 3815623) is 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea is O=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The InChIKey is KWILAUWFLKINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c16-9-3-5-10(6-4-9)17-15(22)19-18-14(21)12-8-11(20-23-12)13-2-1-7-24-13/h1-7,12H,8H2,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea has a molecular weight of 364.81 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea is sourced from PubChem (CID 3815623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).