N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

C21H22N4O3S3 — CID 27674745

IUPACN-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccs2)n1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C21H22N4O3S3/c26-20(13-16-14-30-21(24-16)18-5-4-12-29-18)23-15-7-9-17(10-8-15)31(27,28)25-19-6-2-1-3-11-22-19/h4-5,7-10,12,14H,1-3,6,11,13H2,(H,22,25)(H,23,26)
InChIKeyCQMROXXFKQMYTG-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.30
Rot. Bonds6

About N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 27674745) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
PubChem CID27674745
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC NameN-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccs2)n1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C21H22N4O3S3/c26-20(13-16-14-30-21(24-16)18-5-4-12-29-18)23-15-7-9-17(10-8-15)31(27,28)25-19-6-2-1-3-11-22-19/h4-5,7-10,12,14H,1-3,6,11,13H2,(H,22,25)(H,23,26)
InChIKeyCQMROXXFKQMYTG-UHFFFAOYSA-N
XLogP4.30
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039
2-(2,3-dihydro-1H-inden-5-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8574005
N-(3-sulfamoylphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 34751638
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 36678786
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
2-(3,4-dichlorophenyl)-N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 17403515
N-(3,5-dimethoxyphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 9441109
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-(6-methoxy-3-pyridinyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 18197968
N-(1,3,4-thiadiazol-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 29370112
N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophene-2-sulfonamide
CID 2322147
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (CID 27674745) is N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2cccs2)n1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is CQMROXXFKQMYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c26-20(13-16-14-30-21(24-16)18-5-4-12-29-18)23-15-7-9-17(10-8-15)31(27,28)25-19-6-2-1-3-11-22-19/h4-5,7-10,12,14H,1-3,6,11,13H2,(H,22,25)(H,23,26).
What are the key properties of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 474.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 27674745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).