2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide

C20H27N5O4S2 — CID 16587143

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(C3CC3)n2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H27N5O4S2/c1-2-29-16-9-8-15(12-17(16)31(27,28)25-10-4-3-5-11-25)21-18(26)13-30-20-22-19(23-24-20)14-6-7-14/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyPENKJAHRZZTMOE-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.99
Rot. Bonds9

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 16587143) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID16587143
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(C3CC3)n2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H27N5O4S2/c1-2-29-16-9-8-15(12-17(16)31(27,28)25-10-4-3-5-11-25)21-18(26)13-30-20-22-19(23-24-20)14-6-7-14/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyPENKJAHRZZTMOE-UHFFFAOYSA-N
XLogP2.99
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide with MolForge

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 27881084
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 16604411
5-cyclopropyl-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 33205170
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18230942
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 31009962
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide
CID 120618053
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591801
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 16587844
2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide
CID 119687733

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 16587143) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide is CCOc1ccc(NC(=O)CSc2n[nH]c(C3CC3)n2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is PENKJAHRZZTMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c1-2-29-16-9-8-15(12-17(16)31(27,28)25-10-4-3-5-11-25)21-18(26)13-30-20-22-19(23-24-20)14-6-7-14/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 465.60 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16587143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).