1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea

C23H22N4O4S2 — CID 68651762

IUPAC1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)Nc3ccccc3)cc2)s1
InChIInChI=1S/C23H22N4O4S2/c1-15-22(16(2)31-26-15)20-13-14-21(32-20)33(29,30)27(3)19-11-9-18(10-12-19)25-23(28)24-17-7-5-4-6-8-17/h4-14H,1-3H3,(H2,24,25,28)
InChIKeyULFQDSYHRIFFJJ-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.49
Rot. Bonds6

About 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea

1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea (PubChem CID 68651762) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea
PubChem CID68651762
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)Nc3ccccc3)cc2)s1
InChIInChI=1S/C23H22N4O4S2/c1-15-22(16(2)31-26-15)20-13-14-21(32-20)33(29,30)27(3)19-11-9-18(10-12-19)25-23(28)24-17-7-5-4-6-8-17/h4-14H,1-3H3,(H2,24,25,28)
InChIKeyULFQDSYHRIFFJJ-UHFFFAOYSA-N
XLogP5.49
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea (CID 68651762) is 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea is Cc1noc(C)c1-c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)Nc3ccccc3)cc2)s1.
What is the InChIKey of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea?
The InChIKey is ULFQDSYHRIFFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-15-22(16(2)31-26-15)20-13-14-21(32-20)33(29,30)27(3)19-11-9-18(10-12-19)25-23(28)24-17-7-5-4-6-8-17/h4-14H,1-3H3,(H2,24,25,28).
What are the key properties of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea?
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea has a molecular weight of 482.59 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea is sourced from PubChem (CID 68651762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).