1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C15H16N4O3S — CID 7423841

IUPAC1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)NCCCSc2nc3ccccc3o2)no1
InChIInChI=1S/C15H16N4O3S/c1-10-9-13(19-22-10)18-14(20)16-7-4-8-23-15-17-11-5-2-3-6-12(11)21-15/h2-3,5-6,9H,4,7-8H2,1H3,(H2,16,18,19,20)
InChIKeyKZGUBDPXZJNMGA-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.43
Rot. Bonds6

About 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 7423841) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID7423841
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)NCCCSc2nc3ccccc3o2)no1
InChIInChI=1S/C15H16N4O3S/c1-10-9-13(19-22-10)18-14(20)16-7-4-8-23-15-17-11-5-2-3-6-12(11)21-15/h2-3,5-6,9H,4,7-8H2,1H3,(H2,16,18,19,20)
InChIKeyKZGUBDPXZJNMGA-UHFFFAOYSA-N
XLogP3.43
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 7423841) is 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)NCCCSc2nc3ccccc3o2)no1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is KZGUBDPXZJNMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-10-9-13(19-22-10)18-14(20)16-7-4-8-23-15-17-11-5-2-3-6-12(11)21-15/h2-3,5-6,9H,4,7-8H2,1H3,(H2,16,18,19,20).
What are the key properties of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 332.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 7423841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).