1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane

C15H31N3O2S — CID 79620232

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC2CCCN(S(C)(=O)=O)C2)CCCN1
InChIInChI=1S/C15H31N3O2S/c1-3-6-15-13-17(9-5-8-16-15)11-14-7-4-10-18(12-14)21(2,19)20/h14-16H,3-13H2,1-2H3
InChIKeyOIKCEFNSPAHQLQ-UHFFFAOYSA-N
MW317.50 g/mol
LogP1.12
Rot. Bonds5

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane (PubChem CID 79620232) has the molecular formula C15H31N3O2S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane
PubChem CID79620232
Molecular FormulaC15H31N3O2S
Molecular Weight317.50 g/mol
Exact Mass317.21
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC2CCCN(S(C)(=O)=O)C2)CCCN1
InChIInChI=1S/C15H31N3O2S/c1-3-6-15-13-17(9-5-8-16-15)11-14-7-4-10-18(12-14)21(2,19)20/h14-16H,3-13H2,1-2H3
InChIKeyOIKCEFNSPAHQLQ-UHFFFAOYSA-N
XLogP1.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpiperidin-4-yl)methyl]-3-propyl-1,4-diazepane
CID 64949336
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propan-2-ylpiperazine
CID 79622837
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane
CID 106733340
1,3-dipropyl-1,4-diazepane
CID 64870092
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane (CID 79620232) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane is CCCC1CN(CC2CCCN(S(C)(=O)=O)C2)CCCN1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane?
The InChIKey is OIKCEFNSPAHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S/c1-3-6-15-13-17(9-5-8-16-15)11-14-7-4-10-18(12-14)21(2,19)20/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane has a molecular weight of 317.50 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 79620232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).