1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea

C20H21N3O4S — CID 47050889

IUPAC1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-28(25,26)12-14-4-2-13(3-5-14)11-21-20(24)22-16-8-9-18-17(10-16)23-19(27-18)15-6-7-15/h2-5,8-10,15H,6-7,11-12H2,1H3,(H2,21,22,24)
InChIKeyNMCDWGDCRRDIMJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.57
Rot. Bonds6

About 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea

1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea (PubChem CID 47050889) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
PubChem CID47050889
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-28(25,26)12-14-4-2-13(3-5-14)11-21-20(24)22-16-8-9-18-17(10-16)23-19(27-18)15-6-7-15/h2-5,8-10,15H,6-7,11-12H2,1H3,(H2,21,22,24)
InChIKeyNMCDWGDCRRDIMJ-UHFFFAOYSA-N
XLogP3.57
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea (CID 47050889) is 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea is CS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
The InChIKey is NMCDWGDCRRDIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-28(25,26)12-14-4-2-13(3-5-14)11-21-20(24)22-16-8-9-18-17(10-16)23-19(27-18)15-6-7-15/h2-5,8-10,15H,6-7,11-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea has a molecular weight of 399.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 47050889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).