2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile

C24H25N5O2S — CID 78825625

IUPAC2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCOc1cccc(-n2ccnc2SCC(=O)N2CCN(C(C#N)c3ccccc3)CC2)c1
InChIInChI=1S/C24H25N5O2S/c1-31-21-9-5-8-20(16-21)29-11-10-26-24(29)32-18-23(30)28-14-12-27(13-15-28)22(17-25)19-6-3-2-4-7-19/h2-11,16,22H,12-15,18H2,1H3
InChIKeyQRBRSROLODBMOC-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile

2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 78825625) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID78825625
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCOc1cccc(-n2ccnc2SCC(=O)N2CCN(C(C#N)c3ccccc3)CC2)c1
InChIInChI=1S/C24H25N5O2S/c1-31-21-9-5-8-20(16-21)29-11-10-26-24(29)32-18-23(30)28-14-12-27(13-15-28)22(17-25)19-6-3-2-4-7-19/h2-11,16,22H,12-15,18H2,1H3
InChIKeyQRBRSROLODBMOC-UHFFFAOYSA-N
XLogP3.38
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 24579913
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylmethoxyacetamide
CID 18164735
1-(2-ethylpiperidin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 46677149
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 55906121
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
N-(dicyclopropylmethyl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 32674724
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306584
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile
CID 135922336
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18161587

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile (CID 78825625) is 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile is COc1cccc(-n2ccnc2SCC(=O)N2CCN(C(C#N)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is QRBRSROLODBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-31-21-9-5-8-20(16-21)29-11-10-26-24(29)32-18-23(30)28-14-12-27(13-15-28)22(17-25)19-6-3-2-4-7-19/h2-11,16,22H,12-15,18H2,1H3.
What are the key properties of 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 447.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 78825625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).