N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C25H30N4O4S — CID 24501895

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)n2)cc1
InChIInChI=1S/C25H30N4O4S/c1-18-7-10-20(11-8-18)25-27-24(33-28-25)14-13-23(30)26-21-12-9-19(2)22(17-21)34(31,32)29-15-5-3-4-6-16-29/h7-12,17H,3-6,13-16H2,1-2H3,(H,26,30)
InChIKeyFFWPHIXQDNWJLP-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.49
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 24501895) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID24501895
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)n2)cc1
InChIInChI=1S/C25H30N4O4S/c1-18-7-10-20(11-8-18)25-27-24(33-28-25)14-13-23(30)26-21-12-9-19(2)22(17-21)34(31,32)29-15-5-3-4-6-16-29/h7-12,17H,3-6,13-16H2,1-2H3,(H,26,30)
InChIKeyFFWPHIXQDNWJLP-UHFFFAOYSA-N
XLogP4.49
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-3-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50825092
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 134012902
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17354574
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 9257330
N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926956
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43933078
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 31009711
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 17454590
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354653

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 24501895) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)n2)cc1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is FFWPHIXQDNWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18-7-10-20(11-8-18)25-27-24(33-28-25)14-13-23(30)26-21-12-9-19(2)22(17-21)34(31,32)29-15-5-3-4-6-16-29/h7-12,17H,3-6,13-16H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 482.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 24501895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).