N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H28N6O2S — CID 24500102

IUPACN-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C20H28N6O2S/c1-2-3-12-21-18(28)22-17(27)15-29-20-24-23-19(25-13-8-5-9-14-25)26(20)16-10-6-4-7-11-16/h4,6-7,10-11H,2-3,5,8-9,12-15H2,1H3,(H2,21,22,27,28)
InChIKeyBTNHFQGNGLZSDI-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.98
Rot. Bonds8

About N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24500102) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24500102
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC NameN-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C20H28N6O2S/c1-2-3-12-21-18(28)22-17(27)15-29-20-24-23-19(25-13-8-5-9-14-25)26(20)16-10-6-4-7-11-16/h4,6-7,10-11H,2-3,5,8-9,12-15H2,1H3,(H2,21,22,27,28)
InChIKeyBTNHFQGNGLZSDI-UHFFFAOYSA-N
XLogP2.98
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
N-tert-butyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445320
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778964
N-(benzylcarbamoyl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27767497
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
N-(1-acetylpiperidin-4-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55552931
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24522910
N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40792762
N-(benzylcarbamoyl)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55484643
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 55404282
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46827125

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24500102) is N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCNC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1.
What is the InChIKey of N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BTNHFQGNGLZSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-2-3-12-21-18(28)22-17(27)15-29-20-24-23-19(25-13-8-5-9-14-25)26(20)16-10-6-4-7-11-16/h4,6-7,10-11H,2-3,5,8-9,12-15H2,1H3,(H2,21,22,27,28).
What are the key properties of N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24500102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).