3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C16H24N2O2S — CID 102925791

IUPAC3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cc(C)nc(SC2CCC(NC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C16H24N2O2S/c1-10(2)18-16(15(19)20)6-5-13(9-16)21-14-8-11(3)7-12(4)17-14/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyZJHMDZFYBXZHIX-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.16
Rot. Bonds5

About 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 102925791) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID102925791
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cc(C)nc(SC2CCC(NC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C16H24N2O2S/c1-10(2)18-16(15(19)20)6-5-13(9-16)21-14-8-11(3)7-12(4)17-14/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyZJHMDZFYBXZHIX-UHFFFAOYSA-N
XLogP3.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
CID 102925709
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654341
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647745
2-cyclobutylsulfanyl-4,6-dimethylpyridine
CID 126993437
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633596
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653898
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79645467
methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79645969
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79638793

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 102925791) is 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is Cc1cc(C)nc(SC2CCC(NC(C)C)(C(=O)O)C2)c1.
What is the InChIKey of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is ZJHMDZFYBXZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-10(2)18-16(15(19)20)6-5-13(9-16)21-14-8-11(3)7-12(4)17-14/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 308.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 102925791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).