5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C20H22N6O2S — CID 38745140

IUPAC5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCCn1c(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nc2ccccc21
InChIInChI=1S/C20H22N6O2S/c1-3-26-17-7-5-4-6-15(17)23-20(26)29-13-18(27)24-8-10-25(11-9-24)19-16(12-21)22-14(2)28-19/h4-7H,3,8-11,13H2,1-2H3
InChIKeyWUOQBWUDCJKTPD-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.67
Rot. Bonds5

About 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38745140) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID38745140
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCCn1c(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nc2ccccc21
InChIInChI=1S/C20H22N6O2S/c1-3-26-17-7-5-4-6-15(17)23-20(26)29-13-18(27)24-8-10-25(11-9-24)19-16(12-21)22-14(2)28-19/h4-7H,3,8-11,13H2,1-2H3
InChIKeyWUOQBWUDCJKTPD-UHFFFAOYSA-N
XLogP2.67
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 46687069
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55331351
2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745729
5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745341
2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745534
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38745140) is 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is CCn1c(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nc2ccccc21.
What is the InChIKey of 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is WUOQBWUDCJKTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-3-26-17-7-5-4-6-15(17)23-20(26)29-13-18(27)24-8-10-25(11-9-24)19-16(12-21)22-14(2)28-19/h4-7H,3,8-11,13H2,1-2H3.
What are the key properties of 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 410.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).