4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline

C18H24N4O3S — CID 60535047

IUPAC4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESO=S(=O)(c1ccc(NCc2nc(C3CC3)no2)cc1)N1CCCCCC1
InChIInChI=1S/C18H24N4O3S/c23-26(24,22-11-3-1-2-4-12-22)16-9-7-15(8-10-16)19-13-17-20-18(21-25-17)14-5-6-14/h7-10,14,19H,1-6,11-13H2
InChIKeySGYGDPDVKNGWSS-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.12
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline

4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 60535047) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID60535047
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESO=S(=O)(c1ccc(NCc2nc(C3CC3)no2)cc1)N1CCCCCC1
InChIInChI=1S/C18H24N4O3S/c23-26(24,22-11-3-1-2-4-12-22)16-9-7-15(8-10-16)19-13-17-20-18(21-25-17)14-5-6-14/h7-10,14,19H,1-6,11-13H2
InChIKeySGYGDPDVKNGWSS-UHFFFAOYSA-N
XLogP3.12
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55890848
4-chloro-N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 64981819
3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47063641
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]benzonitrile
CID 47283180
3-cyclopropyl-5-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 163339762
3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 31984010
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
3-cyclohexyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384865
N-[(2-fluorophenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826359
N-(2-methylpropyl)-4-piperidin-1-ylsulfonylaniline
CID 735445
3-cyclopropyl-5-[[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]oxymethyl]-1,2,4-oxadiazole
CID 163338577
3-cyclopropyl-5-[[(3S)-1-pyridin-3-ylsulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993043

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 60535047) is 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline is O=S(=O)(c1ccc(NCc2nc(C3CC3)no2)cc1)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is SGYGDPDVKNGWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c23-26(24,22-11-3-1-2-4-12-22)16-9-7-15(8-10-16)19-13-17-20-18(21-25-17)14-5-6-14/h7-10,14,19H,1-6,11-13H2.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 376.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60535047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).