1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone

C14H27N3O3S — CID 119418612

IUPAC1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCCNCC1
InChIInChI=1S/C14H27N3O3S/c1-2-12-21(19,20)17-10-4-3-6-13(17)14(18)16-9-5-7-15-8-11-16/h13,15H,2-12H2,1H3
InChIKeyHPISTDCPBKEWCP-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.40
Rot. Bonds4

About 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone

1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone (PubChem CID 119418612) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
PubChem CID119418612
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCCNCC1
InChIInChI=1S/C14H27N3O3S/c1-2-12-21(19,20)17-10-4-3-6-13(17)14(18)16-9-5-7-15-8-11-16/h13,15H,2-12H2,1H3
InChIKeyHPISTDCPBKEWCP-UHFFFAOYSA-N
XLogP0.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55993696
N-cyclopropyl-2-oxo-2-[4-(1-propylsulfonylpiperidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55992321
[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 64989078
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
(4-hydroxy-3-methylpiperidin-1-yl)-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 114680203
N,N-diethyl-2-[4-(1-propylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55447192
(2,2-dimethylmorpholin-4-yl)-(1-propylsulfonylpiperidin-2-yl)methanone
CID 87046016
3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256351
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 55563956
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
(4-methoxyphenyl)-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]methanone
CID 55996730

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone (CID 119418612) is 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone is CCCS(=O)(=O)N1CCCCC1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone?
The InChIKey is HPISTDCPBKEWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-2-12-21(19,20)17-10-4-3-6-13(17)14(18)16-9-5-7-15-8-11-16/h13,15H,2-12H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone?
1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone has a molecular weight of 317.46 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone is sourced from PubChem (CID 119418612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).