1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea

C21H18N4O4S2 — CID 68650756

IUPAC1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2cnco2)s1
InChIInChI=1S/C21H18N4O4S2/c1-25(31(27,28)20-12-11-19(30-20)18-13-22-14-29-18)17-9-7-16(8-10-17)24-21(26)23-15-5-3-2-4-6-15/h2-14H,1H3,(H2,23,24,26)
InChIKeyXWJFBVANBMNXAF-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.87
Rot. Bonds6

About 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea

1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea (PubChem CID 68650756) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea
PubChem CID68650756
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC Name1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2cnco2)s1
InChIInChI=1S/C21H18N4O4S2/c1-25(31(27,28)20-12-11-19(30-20)18-13-22-14-29-18)17-9-7-16(8-10-17)24-21(26)23-15-5-3-2-4-6-15/h2-14H,1H3,(H2,23,24,26)
InChIKeyXWJFBVANBMNXAF-UHFFFAOYSA-N
XLogP4.87
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-methylamino]phenyl]-3-phenylurea
CID 68651762
N-methyl-N-[4-(phenylcarbamoylamino)phenyl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 70194000
1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea
CID 68651932
2-chloro-N-methyl-N-phenyl-1,3-thiazole-5-sulfonamide
CID 43427433
2-[benzyl(methyl)amino]-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 86873274
N-[4-[methyl(phenyl)sulfamoyl]phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011046
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 5-(1,3-oxazol-5-yl)thiophene-2-sulfonate
CID 73234077
3-hydroxy-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylbutanamide
CID 90178107
2-(2-methylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 87008248
trimethyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]silane
CID 70868491
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-phenylpropanediamide
CID 10338010
N-[5-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238383

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea (CID 68650756) is 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2cnco2)s1.
What is the InChIKey of 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?
The InChIKey is XWJFBVANBMNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-25(31(27,28)20-12-11-19(30-20)18-13-22-14-29-18)17-9-7-16(8-10-17)24-21(26)23-15-5-3-2-4-6-15/h2-14H,1H3,(H2,23,24,26).
What are the key properties of 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?
1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea has a molecular weight of 454.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea is sourced from PubChem (CID 68650756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).