2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C23H21ClN4O3 — CID 78862988

IUPAC2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)on3)CC2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-30-19-7-5-16(6-8-19)21(15-25)27-9-11-28(12-10-27)23(29)20-14-22(31-26-20)17-3-2-4-18(24)13-17/h2-8,13-14,21H,9-12H2,1H3
InChIKeyDIYLYSKHYWWXKT-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 78862988) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID78862988
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)on3)CC2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-30-19-7-5-16(6-8-19)21(15-25)27-9-11-28(12-10-27)23(29)20-14-22(31-26-20)17-3-2-4-18(24)13-17/h2-8,13-14,21H,9-12H2,1H3
InChIKeyDIYLYSKHYWWXKT-UHFFFAOYSA-N
XLogP4.03
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile with MolForge

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Related Compounds

[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
CID 55724441
2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78864586
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323
2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
CID 110350144
2-(3-chlorophenyl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350109
2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile
CID 78861545
2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 78862988) is 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)on3)CC2)cc1.
What is the InChIKey of 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is DIYLYSKHYWWXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-30-19-7-5-16(6-8-19)21(15-25)27-9-11-28(12-10-27)23(29)20-14-22(31-26-20)17-3-2-4-18(24)13-17/h2-8,13-14,21H,9-12H2,1H3.
What are the key properties of 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 436.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 78862988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).