(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C19H25FN6O2S — CID 40530026

IUPAC(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H25FN6O2S/c1-13(17(27)22-18(28)21-2)29-19-24-23-16(12-25-10-4-3-5-11-25)26(19)15-8-6-14(20)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H2,21,22,27,28)/t13-/m0/s1
InChIKeyFEFCRKXDLZGSJN-ZDUSSCGKSA-N
MW420.51 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 40530026) has the molecular formula C19H25FN6O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID40530026
Molecular FormulaC19H25FN6O2S
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H25FN6O2S/c1-13(17(27)22-18(28)21-2)29-19-24-23-16(12-25-10-4-3-5-11-25)26(19)15-8-6-14(20)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H2,21,22,27,28)/t13-/m0/s1
InChIKeyFEFCRKXDLZGSJN-ZDUSSCGKSA-N
XLogP2.33
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55422219
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967931
(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41258733
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16515610
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 17426961
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16515611
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16515644
2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 43041034
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548
N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 40530026) is (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is FEFCRKXDLZGSJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25FN6O2S/c1-13(17(27)22-18(28)21-2)29-19-24-23-16(12-25-10-4-3-5-11-25)26(19)15-8-6-14(20)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H2,21,22,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 420.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 40530026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).