cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone

C17H29N3O4S — CID 110799325

IUPACcyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCCN(C(=O)C3CCC3)CC2)CC1
InChIInChI=1S/C17H29N3O4S/c1-25(23,24)20-10-6-15(7-11-20)17(22)19-9-3-8-18(12-13-19)16(21)14-4-2-5-14/h14-15H,2-13H2,1H3
InChIKeyMEZLTACDQIDSDC-UHFFFAOYSA-N
MW371.50 g/mol
LogP0.52
Rot. Bonds3

About cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110799325) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110799325
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Namecyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCCN(C(=O)C3CCC3)CC2)CC1
InChIInChI=1S/C17H29N3O4S/c1-25(23,24)20-10-6-15(7-11-20)17(22)19-9-3-8-18(12-13-19)16(21)14-4-2-5-14/h14-15H,2-13H2,1H3
InChIKeyMEZLTACDQIDSDC-UHFFFAOYSA-N
XLogP0.52
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43171029
(1-methylsulfonylpiperidin-4-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 160908766
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
piperidin-1-yl-(1-piperidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3564554
(1-methylsulfonylpiperidin-4-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110725414
1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154877084
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
1-(1-methylsulfonylpiperidine-4-carbonyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 47088084

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110799325) is cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone is CS(=O)(=O)N1CCC(C(=O)N2CCCN(C(=O)C3CCC3)CC2)CC1.
What is the InChIKey of cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MEZLTACDQIDSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-25(23,24)20-10-6-15(7-11-20)17(22)19-9-3-8-18(12-13-19)16(21)14-4-2-5-14/h14-15H,2-13H2,1H3.
What are the key properties of cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 371.50 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110799325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).