5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide

C24H27N3O4S2 — CID 55842434

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H27N3O4S2/c1-31-22-12-11-19(33(29,30)27-13-7-2-3-8-14-27)15-20(22)24(28)25-16-23-26-21(17-32-23)18-9-5-4-6-10-18/h4-6,9-12,15,17H,2-3,7-8,13-14,16H2,1H3,(H,25,28)
InChIKeyPZMQWWXBDOWRAU-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.31
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 55842434) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID55842434
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H27N3O4S2/c1-31-22-12-11-19(33(29,30)27-13-7-2-3-8-14-27)15-20(22)24(28)25-16-23-26-21(17-32-23)18-9-5-4-6-10-18/h4-6,9-12,15,17H,2-3,7-8,13-14,16H2,1H3,(H,25,28)
InChIKeyPZMQWWXBDOWRAU-UHFFFAOYSA-N
XLogP4.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 28591138
5-(azepan-1-ylsulfonyl)-N-[(2-ethoxyphenyl)methyl]-2-methoxybenzamide
CID 30380560
2,4-dimethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 55663365
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590879
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43909080
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55336369
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one
CID 158149950

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide (CID 55842434) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
The InChIKey is PZMQWWXBDOWRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-31-22-12-11-19(33(29,30)27-13-7-2-3-8-14-27)15-20(22)24(28)25-16-23-26-21(17-32-23)18-9-5-4-6-10-18/h4-6,9-12,15,17H,2-3,7-8,13-14,16H2,1H3,(H,25,28).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 485.63 g/mol, XLogP of 4.31, 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)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 55842434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).