(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone

C18H27N3O3S — CID 55764368

IUPAC(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCCCC2c2ccncc2)C1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)20-12-5-6-16(14-20)18(22)21-13-4-2-3-7-17(21)15-8-10-19-11-9-15/h8-11,16-17H,2-7,12-14H2,1H3
InChIKeySSUDMGQPGWICTM-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.20
Rot. Bonds3

About (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone

(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone (PubChem CID 55764368) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
PubChem CID55764368
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCCCC2c2ccncc2)C1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)20-12-5-6-16(14-20)18(22)21-13-4-2-3-7-17(21)15-8-10-19-11-9-15/h8-11,16-17H,2-7,12-14H2,1H3
InChIKeySSUDMGQPGWICTM-UHFFFAOYSA-N
XLogP2.20
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 124999262
[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 98763268
[(3R)-1-pyridin-2-ylpiperidin-3-yl]-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95583532
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355611
[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55897115
[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 97352110
N-methyl-N-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 94097785
(2-pyridin-4-ylpyrrolidin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 87002556
(4R)-1-(cyclopropylmethyl)-4-[(2R)-2-pyridin-4-ylazepane-1-carbonyl]pyrrolidin-2-one
CID 97084977

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The IUPAC name of (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone (CID 55764368) is (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone is CS(=O)(=O)N1CCCC(C(=O)N2CCCCCC2c2ccncc2)C1.
What is the InChIKey of (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The InChIKey is SSUDMGQPGWICTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-25(23,24)20-12-5-6-16(14-20)18(22)21-13-4-2-3-7-17(21)15-8-10-19-11-9-15/h8-11,16-17H,2-7,12-14H2,1H3.
What are the key properties of (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 55764368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).