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

C21H22N2O3S2 — CID 5138002

IUPACN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3csc4c3CCC(C)C4)n2)c1
InChIInChI=1S/C21H22N2O3S2/c1-12-4-6-14-16(10-27-19(14)8-12)20(24)23-21-22-17(11-28-21)15-9-13(25-2)5-7-18(15)26-3/h5,7,9-12H,4,6,8H2,1-3H3,(H,22,23,24)
InChIKeyJGQCGKRKKAWHKA-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.27
Rot. Bonds5

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

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5138002) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5138002
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3csc4c3CCC(C)C4)n2)c1
InChIInChI=1S/C21H22N2O3S2/c1-12-4-6-14-16(10-27-19(14)8-12)20(24)23-21-22-17(11-28-21)15-9-13(25-2)5-7-18(15)26-3/h5,7,9-12H,4,6,8H2,1-3H3,(H,22,23,24)
InChIKeyJGQCGKRKKAWHKA-UHFFFAOYSA-N
XLogP5.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4581402
4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3561344
2-N,6-N-bis[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 3422188
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methoxypyridine-3-carboxamide
CID 17416997
2,3-dichloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 26242208
2-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5-difluorobenzamide
CID 2114849
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4882100
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121023820
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)benzamide
CID 24534944
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8873073

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5138002) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(-c2csc(NC(=O)c3csc4c3CCC(C)C4)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JGQCGKRKKAWHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-12-4-6-14-16(10-27-19(14)8-12)20(24)23-21-22-17(11-28-21)15-9-13(25-2)5-7-18(15)26-3/h5,7,9-12H,4,6,8H2,1-3H3,(H,22,23,24).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5138002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).