3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C24H16Cl2N2O2S — CID 17078862

IUPAC3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(CNC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1
InChIInChI=1S/C24H16Cl2N2O2S/c1-13-2-9-18-19(10-13)30-24(28-18)15-5-3-14(4-6-15)12-27-23(29)22-21(26)17-8-7-16(25)11-20(17)31-22/h2-11H,12H2,1H3,(H,27,29)
InChIKeyZISGGFYIYRLAOM-UHFFFAOYSA-N
MW467.38 g/mol
LogP7.25
Rot. Bonds4

About 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 17078862) has the molecular formula C24H16Cl2N2O2S and a molecular weight of 467.38 g/mol. Its IUPAC name is 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID17078862
Molecular FormulaC24H16Cl2N2O2S
Molecular Weight467.38 g/mol
Exact Mass466.03
IUPAC Name3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(CNC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1
InChIInChI=1S/C24H16Cl2N2O2S/c1-13-2-9-18-19(10-13)30-24(28-18)15-5-3-14(4-6-15)12-27-23(29)22-21(26)17-8-7-16(25)11-20(17)31-22/h2-11H,12H2,1H3,(H,27,29)
InChIKeyZISGGFYIYRLAOM-UHFFFAOYSA-N
XLogP7.25
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3898715
3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3897060
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
5-(4-chlorophenyl)-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 17078844
3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17316394
2,5-dichloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]benzamide
CID 17163454
3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4009990
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
3,6-dichloro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26585972
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 1192955
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 17078862) is 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide is Cc1ccc2nc(-c3ccc(CNC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1.
What is the InChIKey of 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZISGGFYIYRLAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O2S/c1-13-2-9-18-19(10-13)30-24(28-18)15-5-3-14(4-6-15)12-27-23(29)22-21(26)17-8-7-16(25)11-20(17)31-22/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 467.38 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17078862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).