N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C29H37N5O6S — CID 43931279

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)C3)n2)cc1OC
InChIInChI=1S/C29H37N5O6S/c1-38-25-14-9-21(18-26(25)39-2)28-31-27(40-32-28)20-33-15-7-8-22(19-33)29(35)30-23-10-12-24(13-11-23)41(36,37)34-16-5-3-4-6-17-34/h9-14,18,22H,3-8,15-17,19-20H2,1-2H3,(H,30,35)
InChIKeyXBAORQDWIBKDFD-UHFFFAOYSA-N
MW583.71 g/mol
LogP4.17
Rot. Bonds9

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43931279) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43931279
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)C3)n2)cc1OC
InChIInChI=1S/C29H37N5O6S/c1-38-25-14-9-21(18-26(25)39-2)28-31-27(40-32-28)20-33-15-7-8-22(19-33)29(35)30-23-10-12-24(13-11-23)41(36,37)34-16-5-3-4-6-17-34/h9-14,18,22H,3-8,15-17,19-20H2,1-2H3,(H,30,35)
InChIKeyXBAORQDWIBKDFD-UHFFFAOYSA-N
XLogP4.17
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 26772913
N-(4-acetamidophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931254
N-(3-chloro-4-methoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 20873249
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43929124
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43933017
N-(3,4-difluorophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931273
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934663
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934579
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43933308
(3R)-N-cyclopentyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 26772896
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 26773029

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43931279) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)C3)n2)cc1OC.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is XBAORQDWIBKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-38-25-14-9-21(18-26(25)39-2)28-31-27(40-32-28)20-33-15-7-8-22(19-33)29(35)30-23-10-12-24(13-11-23)41(36,37)34-16-5-3-4-6-17-34/h9-14,18,22H,3-8,15-17,19-20H2,1-2H3,(H,30,35).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43931279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).