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

C27H33N5O2S — CID 60514802

IUPACN-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)C1
InChIInChI=1S/C27H33N5O2S/c1-19(33)28-22-9-8-16-31(17-22)24(34)18-35-26-30-29-25(32(26)23-10-6-5-7-11-23)20-12-14-21(15-13-20)27(2,3)4/h5-7,10-15,22H,8-9,16-18H2,1-4H3,(H,28,33)
InChIKeyLFRLIJJQQXALJK-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.45
Rot. Bonds6

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

N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide (PubChem CID 60514802) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide
PubChem CID60514802
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)C1
InChIInChI=1S/C27H33N5O2S/c1-19(33)28-22-9-8-16-31(17-22)24(34)18-35-26-30-29-25(32(26)23-10-6-5-7-11-23)20-12-14-21(15-13-20)27(2,3)4/h5-7,10-15,22H,8-9,16-18H2,1-4H3,(H,28,33)
InChIKeyLFRLIJJQQXALJK-UHFFFAOYSA-N
XLogP4.45
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7841263
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984860
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
N-[4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 46269943
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate
CID 55869135
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
3-cyclopentyl-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 3992422
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 112782208
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide (CID 60514802) is N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide is CC(=O)NC1CCCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)C1.
What is the InChIKey of N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide?
The InChIKey is LFRLIJJQQXALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-19(33)28-22-9-8-16-31(17-22)24(34)18-35-26-30-29-25(32(26)23-10-6-5-7-11-23)20-12-14-21(15-13-20)27(2,3)4/h5-7,10-15,22H,8-9,16-18H2,1-4H3,(H,28,33).
What are the key properties of N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide?
N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide has a molecular weight of 491.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 60514802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).