5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride

C28H36Cl2N4S — CID 69489975

IUPAC5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
SMILESCN1CCN(C2=c3ncccc3=CNc3sc(C(C)(C)C)cc32)CC1CCc1ccccc1.Cl.Cl
InChIInChI=1S/C28H34N4S.2ClH/c1-28(2,3)24-17-23-26(25-21(11-8-14-29-25)18-30-27(23)33-24)32-16-15-31(4)22(19-32)13-12-20-9-6-5-7-10-20;;/h5-11,14,17-18,22,30H,12-13,15-16,19H2,1-4H3;2*1H
InChIKeyXUWKOZZFWSVQQN-UHFFFAOYSA-N
MW531.60 g/mol
LogP4.85
Rot. Bonds4

About 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride

5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride (PubChem CID 69489975) has the molecular formula C28H36Cl2N4S and a molecular weight of 531.60 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride.

Molecular Properties

Compound Name5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
PubChem CID69489975
Molecular FormulaC28H36Cl2N4S
Molecular Weight531.60 g/mol
Exact Mass530.20
IUPAC Name5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
SMILESCN1CCN(C2=c3ncccc3=CNc3sc(C(C)(C)C)cc32)CC1CCc1ccccc1.Cl.Cl
InChIInChI=1S/C28H34N4S.2ClH/c1-28(2,3)24-17-23-26(25-21(11-8-14-29-25)18-30-27(23)33-24)32-16-15-31(4)22(19-32)13-12-20-9-6-5-7-10-20;;/h5-11,14,17-18,22,30H,12-13,15-16,19H2,1-4H3;2*1H
InChIKeyXUWKOZZFWSVQQN-UHFFFAOYSA-N
XLogP4.85
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride?
The IUPAC name of 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride (CID 69489975) is 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride.
What is the SMILES notation for 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride?
The canonical SMILES for 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride is CN1CCN(C2=c3ncccc3=CNc3sc(C(C)(C)C)cc32)CC1CCc1ccccc1.Cl.Cl.
What is the InChIKey of 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride?
The InChIKey is XUWKOZZFWSVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4S.2ClH/c1-28(2,3)24-17-23-26(25-21(11-8-14-29-25)18-30-27(23)33-24)32-16-15-31(4)22(19-32)13-12-20-9-6-5-7-10-20;;/h5-11,14,17-18,22,30H,12-13,15-16,19H2,1-4H3;2*1H.
What are the key properties of 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride?
5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride has a molecular weight of 531.60 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride is sourced from PubChem (CID 69489975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).