2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C27H28N4OS — CID 10321839

IUPAC2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3
InChIKeyTXABYMCDJWLVOE-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.62
Rot. Bonds7

About 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10321839) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10321839
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3
InChIKeyTXABYMCDJWLVOE-UHFFFAOYSA-N
XLogP4.62
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tagorizine
CID 6436051
UR-12460
CID 9889404
3-(3,5-Dimethylphenyl)-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 4248964
(4-Diphenylacetyl-piperazin-1-yl)-pyridin-3-yl-acetonitrile
CID 9978062
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-pyrrolidin-1-yl-propionyl)-piperazin-1-yl]-acetonitrile
CID 9979382
2-[4-(Cyano-pyridin-3-yl-methyl)-piperazin-1-yl]-N-(3,3-diphenyl-propyl)-acetamide; hydrate
CID 9981367
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
{4-[2-(Benzyl-phenyl-amino)-acetyl]-piperazin-1-yl}-pyridin-3-yl-acetonitrile
CID 10002537
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10004065
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-pyridin-4-yl-acetonitrile; hydrate; diethylether
CID 10026204
[4-(3,3-Diphenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10048004
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-phenylamino-propionyl)-piperazin-1-yl]-acetonitrile
CID 10048850

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10321839) is 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is TXABYMCDJWLVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3.
What are the key properties of 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 456.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10321839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).