1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C22H21N3O2S — CID 122181822

IUPAC1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc4ccccc4s3)cc2)no1
InChIInChI=1S/C22H21N3O2S/c1-22(2,3)19-13-20(25-27-19)24-21(26)23-16-10-8-14(9-11-16)18-12-15-6-4-5-7-17(15)28-18/h4-13H,1-3H3,(H2,23,24,25,26)
InChIKeyMLSFCDGSCQEGGO-UHFFFAOYSA-N
MW391.50 g/mol
LogP6.50
Rot. Bonds3

About 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 122181822) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID122181822
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc4ccccc4s3)cc2)no1
InChIInChI=1S/C22H21N3O2S/c1-22(2,3)19-13-20(25-27-19)24-21(26)23-16-10-8-14(9-11-16)18-12-15-6-4-5-7-17(15)28-18/h4-13H,1-3H3,(H2,23,24,25,26)
InChIKeyMLSFCDGSCQEGGO-UHFFFAOYSA-N
XLogP6.50
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 122181822) is 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc4ccccc4s3)cc2)no1.
What is the InChIKey of 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is MLSFCDGSCQEGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-22(2,3)19-13-20(25-27-19)24-21(26)23-16-10-8-14(9-11-16)18-12-15-6-4-5-7-17(15)28-18/h4-13H,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 391.50 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 122181822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).