1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide

C13H26N4O3S — CID 110107391

IUPAC1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide
SMILESCN1CCN(C2CCN(S(C)(=O)=O)CC2)CC(C(N)=O)C1
InChIInChI=1S/C13H26N4O3S/c1-15-7-8-16(10-11(9-15)13(14)18)12-3-5-17(6-4-12)21(2,19)20/h11-12H,3-10H2,1-2H3,(H2,14,18)
InChIKeyBKNXZEVAPBAGIB-UHFFFAOYSA-N
MW318.44 g/mol
LogP-1.24
Rot. Bonds3

About 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide

1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 110107391) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID110107391
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide
SMILESCN1CCN(C2CCN(S(C)(=O)=O)CC2)CC(C(N)=O)C1
InChIInChI=1S/C13H26N4O3S/c1-15-7-8-16(10-11(9-15)13(14)18)12-3-5-17(6-4-12)21(2,19)20/h11-12H,3-10H2,1-2H3,(H2,14,18)
InChIKeyBKNXZEVAPBAGIB-UHFFFAOYSA-N
XLogP-1.24
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696646
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(6S)-1-acetyl-4-cyclohexyl-1,4-diazepane-6-carboxamide
CID 124972494
1-acetyl-4-cyclohexyl-1,4-diazepane-6-carboxamide
CID 110098556
1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127247881
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
(6R)-1-cyclohexyl-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124990516
1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid
CID 74236175
(2S)-1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-2-phenylpiperazine
CID 124988403
(2R)-1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-2-phenylpiperazine
CID 124988402
1-cyclohexylpyrrolidine-3-carboxamide;hydrochloride
CID 67294203
1-(1-methylazetidin-3-yl)piperidine-4-carboxamide
CID 166069617

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide (CID 110107391) is 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide is CN1CCN(C2CCN(S(C)(=O)=O)CC2)CC(C(N)=O)C1.
What is the InChIKey of 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is BKNXZEVAPBAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-15-7-8-16(10-11(9-15)13(14)18)12-3-5-17(6-4-12)21(2,19)20/h11-12H,3-10H2,1-2H3,(H2,14,18).
What are the key properties of 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide?
1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 318.44 g/mol, XLogP of -1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110107391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).