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

C18H22BrN3O3S2 — CID 171681974

IUPACN-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOC(C)(C)C(=O)Nc1sc2c(c1C(=O)NCc1cnc(Br)s1)CCCC2
InChIInChI=1S/C18H22BrN3O3S2/c1-18(2,25-3)16(24)22-15-13(11-6-4-5-7-12(11)27-15)14(23)20-8-10-9-21-17(19)26-10/h9H,4-8H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyGAUYIISBSSCNOV-UHFFFAOYSA-N
MW472.43 g/mol
LogP4.14
Rot. Bonds6

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

N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171681974) has the molecular formula C18H22BrN3O3S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171681974
Molecular FormulaC18H22BrN3O3S2
Molecular Weight472.43 g/mol
Exact Mass471.03
IUPAC NameN-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOC(C)(C)C(=O)Nc1sc2c(c1C(=O)NCc1cnc(Br)s1)CCCC2
InChIInChI=1S/C18H22BrN3O3S2/c1-18(2,25-3)16(24)22-15-13(11-6-4-5-7-12(11)27-15)14(23)20-8-10-9-21-17(19)26-10/h9H,4-8H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyGAUYIISBSSCNOV-UHFFFAOYSA-N
XLogP4.14
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681949
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 22133047
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 114327564
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681955

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171681974) is N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COC(C)(C)C(=O)Nc1sc2c(c1C(=O)NCc1cnc(Br)s1)CCCC2.
What is the InChIKey of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GAUYIISBSSCNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S2/c1-18(2,25-3)16(24)22-15-13(11-6-4-5-7-12(11)27-15)14(23)20-8-10-9-21-17(19)26-10/h9H,4-8H2,1-3H3,(H,20,23)(H,22,24).
What are the key properties of N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171681974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).