5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide

C20H26N2O5S2 — CID 53066338

IUPAC5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)s2)c1
InChIInChI=1S/C20H26N2O5S2/c1-26-16-7-8-17(27-2)15(13-16)14-21-20(23)18-9-10-19(28-18)29(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,23)
InChIKeyMCXRZHDVBSNSEK-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.26
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide

5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 53066338) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID53066338
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)s2)c1
InChIInChI=1S/C20H26N2O5S2/c1-26-16-7-8-17(27-2)15(13-16)14-21-20(23)18-9-10-19(28-18)29(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,23)
InChIKeyMCXRZHDVBSNSEK-UHFFFAOYSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzenesulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 53124497
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
CID 53112412
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
4-amino-N-[(2,5-dimethoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 61113758
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
N-[(2-chlorophenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 53066269
N-(2-butoxy-5-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 35366410
5-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 53124439
2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 46592392
N-(3,4-dimethylphenyl)-5-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 53066366

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide (CID 53066338) is 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccc(OC)c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)s2)c1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is MCXRZHDVBSNSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-26-16-7-8-17(27-2)15(13-16)14-21-20(23)18-9-10-19(28-18)29(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,23).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 53066338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).