2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone

C26H31N5OS — CID 46534112

IUPAC2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(C(Sc1ccccc1)c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C26H31N5OS/c32-26(25(21-10-4-1-5-11-21)33-22-12-6-2-7-13-22)30-18-16-29(17-19-30)20-24-28-27-23-14-8-3-9-15-31(23)24/h1-2,4-7,10-13,25H,3,8-9,14-20H2
InChIKeyWLBZPUPJKSACPU-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.18
Rot. Bonds6

About 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone

2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 46534112) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID46534112
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(C(Sc1ccccc1)c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C26H31N5OS/c32-26(25(21-10-4-1-5-11-21)33-22-12-6-2-7-13-22)30-18-16-29(17-19-30)20-24-28-27-23-14-8-3-9-15-31(23)24/h1-2,4-7,10-13,25H,3,8-9,14-20H2
InChIKeyWLBZPUPJKSACPU-UHFFFAOYSA-N
XLogP4.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 51928975
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51938437
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
N-[3-methyl-1-oxo-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]butan-2-yl]acetamide
CID 17480903
3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 46524653
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681
(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46691936
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 75526866
(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 17479393

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone (CID 46534112) is 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone is O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is WLBZPUPJKSACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c32-26(25(21-10-4-1-5-11-21)33-22-12-6-2-7-13-22)30-18-16-29(17-19-30)20-24-28-27-23-14-8-3-9-15-31(23)24/h1-2,4-7,10-13,25H,3,8-9,14-20H2.
What are the key properties of 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 461.64 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46534112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).