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

C25H29N5O2S — CID 16586277

IUPAC2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C25H29N5O2S/c1-32-21-14-10-19(11-15-21)26-23(31)22(18-8-4-2-5-9-18)33-25-28-27-24(30(25)20-12-13-20)29-16-6-3-7-17-29/h2,4-5,8-11,14-15,20,22H,3,6-7,12-13,16-17H2,1H3,(H,26,31)
InChIKeyGUMYERFOMJXVKT-UHFFFAOYSA-N
MW463.61 g/mol
LogP5.08
Rot. Bonds8

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

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide (PubChem CID 16586277) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
PubChem CID16586277
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C25H29N5O2S/c1-32-21-14-10-19(11-15-21)26-23(31)22(18-8-4-2-5-9-18)33-25-28-27-24(30(25)20-12-13-20)29-16-6-3-7-17-29/h2,4-5,8-11,14-15,20,22H,3,6-7,12-13,16-17H2,1H3,(H,26,31)
InChIKeyGUMYERFOMJXVKT-UHFFFAOYSA-N
XLogP5.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-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
(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 25443954
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-(2-ethoxyphenyl)-2-phenylacetamide
CID 16604084
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55486061
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645485
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645368
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 16516619
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 16961438
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46694130
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide (CID 16586277) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide is COc1ccc(NC(=O)C(Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
The InChIKey is GUMYERFOMJXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-32-21-14-10-19(11-15-21)26-23(31)22(18-8-4-2-5-9-18)33-25-28-27-24(30(25)20-12-13-20)29-16-6-3-7-17-29/h2,4-5,8-11,14-15,20,22H,3,6-7,12-13,16-17H2,1H3,(H,26,31).
What are the key properties of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide has a molecular weight of 463.61 g/mol, XLogP of 5.08, 8 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-(4-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 16586277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).