3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid

C14H22N2O2S2 — CID 79634311

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(Sc2nc(C)cs2)C1
InChIInChI=1S/C14H22N2O2S2/c1-3-7-15-14(12(17)18)6-4-5-11(8-14)20-13-16-10(2)9-19-13/h9,11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyHWUXATVPCUGFNI-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.31
Rot. Bonds6

About 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 79634311) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID79634311
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(Sc2nc(C)cs2)C1
InChIInChI=1S/C14H22N2O2S2/c1-3-7-15-14(12(17)18)6-4-5-11(8-14)20-13-16-10(2)9-19-13/h9,11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyHWUXATVPCUGFNI-UHFFFAOYSA-N
XLogP3.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654184
[1-(methylamino)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640843
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid
CID 79653828
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 107755360
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
1-(ethylamino)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 79649514
3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637807
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid (CID 79634311) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC(Sc2nc(C)cs2)C1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is HWUXATVPCUGFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-3-7-15-14(12(17)18)6-4-5-11(8-14)20-13-16-10(2)9-19-13/h9,11,15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid?
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 314.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).