N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H20N2OS2 — CID 7915380

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(s3)CCCC4)n2)cc1C
InChIInChI=1S/C20H20N2OS2/c1-12-7-8-14(9-13(12)2)16-11-24-20(21-16)22-19(23)18-10-15-5-3-4-6-17(15)25-18/h7-11H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyJQOIPSAZYQFYOT-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.62
Rot. Bonds3

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7915380) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7915380
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(s3)CCCC4)n2)cc1C
InChIInChI=1S/C20H20N2OS2/c1-12-7-8-14(9-13(12)2)16-11-24-20(21-16)22-19(23)18-10-15-5-3-4-6-17(15)25-18/h7-11H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyJQOIPSAZYQFYOT-UHFFFAOYSA-N
XLogP5.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7921905
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7923635
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
methyl 4-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 78846046
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4882100
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 734128
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238405
2-N,6-N-bis[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 4653670
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1224000
2-N,5-N-bis[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5136321
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733842
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999827

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7915380) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cc4c(s3)CCCC4)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JQOIPSAZYQFYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-12-7-8-14(9-13(12)2)16-11-24-20(21-16)22-19(23)18-10-15-5-3-4-6-17(15)25-18/h7-11H,3-6H2,1-2H3,(H,21,22,23).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 368.53 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7915380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).