1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid

C14H25N3O5S — CID 74236175

IUPAC1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCC(N2CCN(S(C)(=O)=O)CC(C(=O)O)C2)CC1
InChIInChI=1S/C14H25N3O5S/c1-11(18)15-5-3-13(4-6-15)16-7-8-17(23(2,21)22)10-12(9-16)14(19)20/h12-13H,3-10H2,1-2H3,(H,19,20)
InChIKeyMUBRPJNBRUPHLT-UHFFFAOYSA-N
MW347.44 g/mol
LogP-0.72
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid

1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid (PubChem CID 74236175) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid
PubChem CID74236175
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Name1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCC(N2CCN(S(C)(=O)=O)CC(C(=O)O)C2)CC1
InChIInChI=1S/C14H25N3O5S/c1-11(18)15-5-3-13(4-6-15)16-7-8-17(23(2,21)22)10-12(9-16)14(19)20/h12-13H,3-10H2,1-2H3,(H,19,20)
InChIKeyMUBRPJNBRUPHLT-UHFFFAOYSA-N
XLogP-0.72
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 66510031
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide
CID 110107391
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
1-[4-[(3S)-3-aminopyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 129406555
1-[4-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 28957439
1-[4-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 146290512
1-methylsulfonyl-3-prop-1-en-2-ylpiperidine
CID 145118494
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid
CID 60950372

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid (CID 74236175) is 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid is CC(=O)N1CCC(N2CCN(S(C)(=O)=O)CC(C(=O)O)C2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid?
The InChIKey is MUBRPJNBRUPHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-11(18)15-5-3-13(4-6-15)16-7-8-17(23(2,21)22)10-12(9-16)14(19)20/h12-13H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid?
1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74236175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).