2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine

C21H20ClN7O — CID 133333645

IUPAC2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESNc1nc(CN2CCN(c3nc(-c4cccc(Cl)c4)no3)CC2)nc2ccccc12
InChIInChI=1S/C21H20ClN7O/c22-15-5-3-4-14(12-15)20-26-21(30-27-20)29-10-8-28(9-11-29)13-18-24-17-7-2-1-6-16(17)19(23)25-18/h1-7,12H,8-11,13H2,(H2,23,24,25)
InChIKeyKGHKQFLRCUJLTL-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.24
Rot. Bonds4

About 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine

2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine (PubChem CID 133333645) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine
PubChem CID133333645
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESNc1nc(CN2CCN(c3nc(-c4cccc(Cl)c4)no3)CC2)nc2ccccc12
InChIInChI=1S/C21H20ClN7O/c22-15-5-3-4-14(12-15)20-26-21(30-27-20)29-10-8-28(9-11-29)13-18-24-17-7-2-1-6-16(17)19(23)25-18/h1-7,12H,8-11,13H2,(H2,23,24,25)
InChIKeyKGHKQFLRCUJLTL-UHFFFAOYSA-N
XLogP3.24
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine with MolForge

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Related Compounds

3-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 133282203
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 34700412
3-(3-chlorophenyl)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,2,4-oxadiazole
CID 133282480
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 30648593
2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 78898819
5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 133323032
2-[[4-(5,6-dimethylpyridazin-3-yl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 133489031
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 51131875
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
CID 133310452
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127470154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine (CID 133333645) is 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine is Nc1nc(CN2CCN(c3nc(-c4cccc(Cl)c4)no3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine?
The InChIKey is KGHKQFLRCUJLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c22-15-5-3-4-14(12-15)20-26-21(30-27-20)29-10-8-28(9-11-29)13-18-24-17-7-2-1-6-16(17)19(23)25-18/h1-7,12H,8-11,13H2,(H2,23,24,25).
What are the key properties of 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine?
2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine has a molecular weight of 421.89 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 133333645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).