5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride

C26H41Cl2N3S — CID 68976355

IUPAC5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride
SMILESCCCCN1CCN(c2cc3sc(C)nc3cc2C2=CCC(C(C)(C)C)CC2)CC1.Cl.Cl
InChIInChI=1S/C26H39N3S.2ClH/c1-6-7-12-28-13-15-29(16-14-28)24-18-25-23(27-19(2)30-25)17-22(24)20-8-10-21(11-9-20)26(3,4)5;;/h8,17-18,21H,6-7,9-16H2,1-5H3;2*1H
InChIKeySRQHLMHGHUADPW-UHFFFAOYSA-N
MW498.61 g/mol
LogP7.60
Rot. Bonds5

About 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride

5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride (PubChem CID 68976355) has the molecular formula C26H41Cl2N3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride.

Molecular Properties

Compound Name5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride
PubChem CID68976355
Molecular FormulaC26H41Cl2N3S
Molecular Weight498.61 g/mol
Exact Mass497.24
IUPAC Name5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride
SMILESCCCCN1CCN(c2cc3sc(C)nc3cc2C2=CCC(C(C)(C)C)CC2)CC1.Cl.Cl
InChIInChI=1S/C26H39N3S.2ClH/c1-6-7-12-28-13-15-29(16-14-28)24-18-25-23(27-19(2)30-25)17-22(24)20-8-10-21(11-9-20)26(3,4)5;;/h8,17-18,21H,6-7,9-16H2,1-5H3;2*1H
InChIKeySRQHLMHGHUADPW-UHFFFAOYSA-N
XLogP7.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride?
The IUPAC name of 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride (CID 68976355) is 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride.
What is the SMILES notation for 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride?
The canonical SMILES for 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride is CCCCN1CCN(c2cc3sc(C)nc3cc2C2=CCC(C(C)(C)C)CC2)CC1.Cl.Cl.
What is the InChIKey of 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride?
The InChIKey is SRQHLMHGHUADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3S.2ClH/c1-6-7-12-28-13-15-29(16-14-28)24-18-25-23(27-19(2)30-25)17-22(24)20-8-10-21(11-9-20)26(3,4)5;;/h8,17-18,21H,6-7,9-16H2,1-5H3;2*1H.
What are the key properties of 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride?
5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride has a molecular weight of 498.61 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride is sourced from PubChem (CID 68976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).