4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid

C15H25NO3S — CID 107457872

IUPAC4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
SMILESCC1(C)CCN(C(=O)C2CCC(C(=O)O)CC2)CCS1
InChIInChI=1S/C15H25NO3S/c1-15(2)7-8-16(9-10-20-15)13(17)11-3-5-12(6-4-11)14(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyKLNQUFAUCGTKJU-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.62
Rot. Bonds2

About 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 107457872) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID107457872
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
SMILESCC1(C)CCN(C(=O)C2CCC(C(=O)O)CC2)CCS1
InChIInChI=1S/C15H25NO3S/c1-15(2)7-8-16(9-10-20-15)13(17)11-3-5-12(6-4-11)14(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyKLNQUFAUCGTKJU-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454532
4-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783969
(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone
CID 107454657
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
cyclopropyl(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764607
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107454692
(4-amino-4-methylpiperidin-1-yl)-cyclopropylmethanone;hydrochloride
CID 130809222
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
4-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783009
4-(4-hydroxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782265

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid (CID 107457872) is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid is CC1(C)CCN(C(=O)C2CCC(C(=O)O)CC2)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KLNQUFAUCGTKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-15(2)7-8-16(9-10-20-15)13(17)11-3-5-12(6-4-11)14(18)19/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid?
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107457872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).