(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C25H29FN6O2S — CID 41258733

IUPAC(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCCNC(=O)NC(=O)[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H29FN6O2S/c1-2-27-24(34)28-23(33)22(18-9-5-3-6-10-18)35-25-30-29-21(17-31-15-7-4-8-16-31)32(25)20-13-11-19(26)12-14-20/h3,5-6,9-14,22H,2,4,7-8,15-17H2,1H3,(H2,27,28,33,34)/t22-/m1/s1
InChIKeyPEWOAEWFWPOXTQ-JOCHJYFZSA-N
MW496.61 g/mol
LogP4.07
Rot. Bonds8

About (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 41258733) has the molecular formula C25H29FN6O2S and a molecular weight of 496.61 g/mol. Its IUPAC name is (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID41258733
Molecular FormulaC25H29FN6O2S
Molecular Weight496.61 g/mol
Exact Mass496.21
IUPAC Name(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCCNC(=O)NC(=O)[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H29FN6O2S/c1-2-27-24(34)28-23(33)22(18-9-5-3-6-10-18)35-25-30-29-21(17-31-15-7-4-8-16-31)32(25)20-13-11-19(26)12-14-20/h3,5-6,9-14,22H,2,4,7-8,15-17H2,1H3,(H2,27,28,33,34)/t22-/m1/s1
InChIKeyPEWOAEWFWPOXTQ-JOCHJYFZSA-N
XLogP4.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877557
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548
3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 17495817
N-ethyl-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 41258744
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16515644
N-(2,5-dimethylphenyl)-2-phenyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432882
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-(2-methylpropyl)acetamide
CID 16515610
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7416988

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 41258733) is (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is CCNC(=O)NC(=O)[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is PEWOAEWFWPOXTQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29FN6O2S/c1-2-27-24(34)28-23(33)22(18-9-5-3-6-10-18)35-25-30-29-21(17-31-15-7-4-8-16-31)32(25)20-13-11-19(26)12-14-20/h3,5-6,9-14,22H,2,4,7-8,15-17H2,1H3,(H2,27,28,33,34)/t22-/m1/s1.
What are the key properties of (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 496.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41258733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).