3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide

C20H22N2O2S — CID 46264593

IUPAC3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3nc4c(s3)CC(C)CC4)oc2c1C
InChIInChI=1S/C20H22N2O2S/c1-10-5-8-15-16(9-10)25-20(21-15)22-19(23)18-13(4)14-7-6-11(2)12(3)17(14)24-18/h6-7,10H,5,8-9H2,1-4H3,(H,21,22,23)
InChIKeyLUEPWXDJWRIPCR-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.19
Rot. Bonds2

About 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide

3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 46264593) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
PubChem CID46264593
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3nc4c(s3)CC(C)CC4)oc2c1C
InChIInChI=1S/C20H22N2O2S/c1-10-5-8-15-16(9-10)25-20(21-15)22-19(23)18-13(4)14-7-6-11(2)12(3)17(14)24-18/h6-7,10H,5,8-9H2,1-4H3,(H,21,22,23)
InChIKeyLUEPWXDJWRIPCR-UHFFFAOYSA-N
XLogP5.19
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 23613711
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 42280055
5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 16953633
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
4-cyano-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027587
2-methyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 25284514
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 40820052

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide (CID 46264593) is 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)Nc3nc4c(s3)CC(C)CC4)oc2c1C.
What is the InChIKey of 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
The InChIKey is LUEPWXDJWRIPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-10-5-8-15-16(9-10)25-20(21-15)22-19(23)18-13(4)14-7-6-11(2)12(3)17(14)24-18/h6-7,10H,5,8-9H2,1-4H3,(H,21,22,23).
What are the key properties of 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?
3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46264593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).