2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide

C23H33FN6O2S — CID 43041034

IUPAC2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)Sc1nnc(C(C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H33FN6O2S/c1-15(2)14-25-22(32)26-21(31)17(4)33-23-28-27-20(16(3)29-12-6-5-7-13-29)30(23)19-10-8-18(24)9-11-19/h8-11,15-17H,5-7,12-14H2,1-4H3,(H2,25,26,31,32)
InChIKeyXOYBZITZVAOACY-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.92
Rot. Bonds8

About 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide

2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 43041034) has the molecular formula C23H33FN6O2S and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID43041034
Molecular FormulaC23H33FN6O2S
Molecular Weight476.62 g/mol
Exact Mass476.24
IUPAC Name2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)Sc1nnc(C(C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H33FN6O2S/c1-15(2)14-25-22(32)26-21(31)17(4)33-23-28-27-20(16(3)29-12-6-5-7-13-29)30(23)19-10-8-18(24)9-11-19/h8-11,15-17H,5-7,12-14H2,1-4H3,(H2,25,26,31,32)
InChIKeyXOYBZITZVAOACY-UHFFFAOYSA-N
XLogP3.92
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
(2R)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679633
(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679629
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 41271408
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41292350
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25398594
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (CID 43041034) is 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is CC(C)CNC(=O)NC(=O)C(C)Sc1nnc(C(C)N2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is XOYBZITZVAOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O2S/c1-15(2)14-25-22(32)26-21(31)17(4)33-23-28-27-20(16(3)29-12-6-5-7-13-29)30(23)19-10-8-18(24)9-11-19/h8-11,15-17H,5-7,12-14H2,1-4H3,(H2,25,26,31,32).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 476.62 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 43041034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).