5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C19H21Cl2N5O2 — CID 38802173

IUPAC5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3cccc(Cl)c3Cl)CC2)o1
InChIInChI=1S/C19H21Cl2N5O2/c1-13-23-16(10-22)19(28-13)26-8-6-25(7-9-26)17(27)12-24(2)11-14-4-3-5-15(20)18(14)21/h3-5H,6-9,11-12H2,1-2H3
InChIKeyYQCMXAJPPZRDPJ-UHFFFAOYSA-N
MW422.32 g/mol
LogP2.94
Rot. Bonds5

About 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38802173) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID38802173
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Name5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3cccc(Cl)c3Cl)CC2)o1
InChIInChI=1S/C19H21Cl2N5O2/c1-13-23-16(10-22)19(28-13)26-8-6-25(7-9-26)17(27)12-24(2)11-14-4-3-5-15(20)18(14)21/h3-5H,6-9,11-12H2,1-2H3
InChIKeyYQCMXAJPPZRDPJ-UHFFFAOYSA-N
XLogP2.94
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762
5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55733167
5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802512
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 34309417
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745341
5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55730818
2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502
5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745140
5-[4-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802537

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38802173) is 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3cccc(Cl)c3Cl)CC2)o1.
What is the InChIKey of 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is YQCMXAJPPZRDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c1-13-23-16(10-22)19(28-13)26-8-6-25(7-9-26)17(27)12-24(2)11-14-4-3-5-15(20)18(14)21/h3-5H,6-9,11-12H2,1-2H3.
What are the key properties of 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 422.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38802173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).