2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one

C20H25ClN6O2 — CID 56512012

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)C2CCC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H25ClN6O2/c1-2-17(27-23-18(22-24-27)14-6-8-16(21)9-7-14)20(29)26-12-10-25(11-13-26)19(28)15-4-3-5-15/h6-9,15,17H,2-5,10-13H2,1H3
InChIKeySLFUVGKQRRCPIJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.42
Rot. Bonds5

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one (PubChem CID 56512012) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one
PubChem CID56512012
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)C2CCC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H25ClN6O2/c1-2-17(27-23-18(22-24-27)14-6-8-16(21)9-7-14)20(29)26-12-10-25(11-13-26)19(28)15-4-3-5-15/h6-9,15,17H,2-5,10-13H2,1H3
InChIKeySLFUVGKQRRCPIJ-UHFFFAOYSA-N
XLogP2.42
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)butan-1-one
CID 112809604
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 120820212
4-[[4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]piperazin-1-yl]methyl]benzamide
CID 112827487
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112800579
(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 25382902
(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 100662526
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 55441302
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N,N-dipropylbutanamide
CID 134022286
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)pentan-1-one
CID 142781615
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)butanamide
CID 55434010
3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
CID 119176861
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]butanamide
CID 55658400

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one (CID 56512012) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(C(=O)C2CCC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is SLFUVGKQRRCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-2-17(27-23-18(22-24-27)14-6-8-16(21)9-7-14)20(29)26-12-10-25(11-13-26)19(28)15-4-3-5-15/h6-9,15,17H,2-5,10-13H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 416.91 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 56512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).