2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide

C26H31N5O2S — CID 16604084

IUPAC2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)C(Sc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1
InChIInChI=1S/C26H31N5O2S/c1-2-33-22-14-8-7-13-21(22)27-24(32)23(19-11-5-3-6-12-19)34-26-29-28-25(31(26)20-15-16-20)30-17-9-4-10-18-30/h3,5-8,11-14,20,23H,2,4,9-10,15-18H2,1H3,(H,27,32)
InChIKeyJSWQSUGPEFCRFD-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.47
Rot. Bonds9

About 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 16604084) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
PubChem CID16604084
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)C(Sc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1
InChIInChI=1S/C26H31N5O2S/c1-2-33-22-14-8-7-13-21(22)27-24(32)23(19-11-5-3-6-12-19)34-26-29-28-25(31(26)20-15-16-20)30-17-9-4-10-18-30/h3,5-8,11-14,20,23H,2,4,9-10,15-18H2,1H3,(H,27,32)
InChIKeyJSWQSUGPEFCRFD-UHFFFAOYSA-N
XLogP5.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16586321
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 16586277
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 18276254
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55486061
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40833893
N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 4233354
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 42161313
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598
2-(1-benzylimidazol-2-yl)sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16580437
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 16604084) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)C(Sc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is JSWQSUGPEFCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-2-33-22-14-8-7-13-21(22)27-24(32)23(19-11-5-3-6-12-19)34-26-29-28-25(31(26)20-15-16-20)30-17-9-4-10-18-30/h3,5-8,11-14,20,23H,2,4,9-10,15-18H2,1H3,(H,27,32).
What are the key properties of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 477.63 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 16604084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).