N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide

C18H23N3O4S2 — CID 51127906

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cnc(C)s1
InChIInChI=1S/C18H23N3O4S2/c1-13-19-12-17(26-13)18(22)20-15-11-14(7-8-16(15)25-2)27(23,24)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,22)
InChIKeyDCVWGRFLWYXNAS-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.28
Rot. Bonds5

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 51127906) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID51127906
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cnc(C)s1
InChIInChI=1S/C18H23N3O4S2/c1-13-19-12-17(26-13)18(22)20-15-11-14(7-8-16(15)25-2)27(23,24)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,22)
InChIKeyDCVWGRFLWYXNAS-UHFFFAOYSA-N
XLogP3.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 166322667
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
CID 3963997
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
5-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)thiophene-2-carboxamide
CID 26265454
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 46972391
4-(difluoromethoxy)-3-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26065662
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 51127906) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cnc(C)s1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DCVWGRFLWYXNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-13-19-12-17(26-13)18(22)20-15-11-14(7-8-16(15)25-2)27(23,24)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51127906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).