tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate

C26H31N5O3S — CID 55869135

IUPACtert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-26(2,3)34-25(33)27-20-14-16-30(17-15-20)22(32)18-35-24-29-28-23(19-10-6-4-7-11-19)31(24)21-12-8-5-9-13-21/h4-13,20H,14-18H2,1-3H3,(H,27,33)
InChIKeyXAHGFGPABJHMLL-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate (PubChem CID 55869135) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate
PubChem CID55869135
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Nametert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-26(2,3)34-25(33)27-20-14-16-30(17-15-20)22(32)18-35-24-29-28-23(19-10-6-4-7-11-19)31(24)21-12-8-5-9-13-21/h4-13,20H,14-18H2,1-3H3,(H,27,33)
InChIKeyXAHGFGPABJHMLL-UHFFFAOYSA-N
XLogP4.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

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
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7841263
1-(4-benzoylpiperazin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1038968
N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide
CID 60514802
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-(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-morpholin-4-ylethanone
CID 25239265
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745
N-[4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 46269943
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate (CID 55869135) is tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate?
The InChIKey is XAHGFGPABJHMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(2,3)34-25(33)27-20-14-16-30(17-15-20)22(32)18-35-24-29-28-23(19-10-6-4-7-11-19)31(24)21-12-8-5-9-13-21/h4-13,20H,14-18H2,1-3H3,(H,27,33).
What are the key properties of tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55869135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).