3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid

C24H32N4O3S — CID 166325592

IUPAC3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid
SMILESCSc1cccc(-c2cn(C3CCC(C(=O)N4CCC(CCC(=O)O)CC4)CC3)nn2)c1
InChIInChI=1S/C24H32N4O3S/c1-32-21-4-2-3-19(15-21)22-16-28(26-25-22)20-8-6-18(7-9-20)24(31)27-13-11-17(12-14-27)5-10-23(29)30/h2-4,15-18,20H,5-14H2,1H3,(H,29,30)
InChIKeyFIAHNZANPJWEFV-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.50
Rot. Bonds7

About 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid

3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid (PubChem CID 166325592) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid
PubChem CID166325592
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid
SMILESCSc1cccc(-c2cn(C3CCC(C(=O)N4CCC(CCC(=O)O)CC4)CC3)nn2)c1
InChIInChI=1S/C24H32N4O3S/c1-32-21-4-2-3-19(15-21)22-16-28(26-25-22)20-8-6-18(7-9-20)24(31)27-13-11-17(12-14-27)5-10-23(29)30/h2-4,15-18,20H,5-14H2,1H3,(H,29,30)
InChIKeyFIAHNZANPJWEFV-UHFFFAOYSA-N
XLogP4.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid
CID 29214278
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
(1-methylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150009
(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149930
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 91624928
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
CID 62216122
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 167937168
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
4-tert-butyl-N-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121149967
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid (CID 166325592) is 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid is CSc1cccc(-c2cn(C3CCC(C(=O)N4CCC(CCC(=O)O)CC4)CC3)nn2)c1.
What is the InChIKey of 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid?
The InChIKey is FIAHNZANPJWEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-32-21-4-2-3-19(15-21)22-16-28(26-25-22)20-8-6-18(7-9-20)24(31)27-13-11-17(12-14-27)5-10-23(29)30/h2-4,15-18,20H,5-14H2,1H3,(H,29,30).
What are the key properties of 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid?
3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid has a molecular weight of 456.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 166325592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).