2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C20H29N5OS — CID 7894502

IUPAC2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCCCCn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H29N5OS/c1-2-3-5-14-25-16-21-23-20(25)27-15-19(26)22-17-8-10-18(11-9-17)24-12-6-4-7-13-24/h8-11,16H,2-7,12-15H2,1H3,(H,22,26)
InChIKeyBMOUJJSNCPEMLH-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.19
Rot. Bonds9

About 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 7894502) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID7894502
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCCCCn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H29N5OS/c1-2-3-5-14-25-16-21-23-20(25)27-15-19(26)22-17-8-10-18(11-9-17)24-12-6-4-7-13-24/h8-11,16H,2-7,12-15H2,1H3,(H,22,26)
InChIKeyBMOUJJSNCPEMLH-UHFFFAOYSA-N
XLogP4.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3325325
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911128
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
N-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35143895
3-[butyl(methyl)amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 108795373
N-(4-piperidin-1-ylphenyl)-3-pyrazol-1-ylpropanamide
CID 87038105
2-(diethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51178920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 7894502) is 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is CCCCCn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is BMOUJJSNCPEMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-2-3-5-14-25-16-21-23-20(25)27-15-19(26)22-17-8-10-18(11-9-17)24-12-6-4-7-13-24/h8-11,16H,2-7,12-15H2,1H3,(H,22,26).
What are the key properties of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 387.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 7894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).