6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C24H37N5S — CID 24866616

IUPAC6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C24H37N5S/c1-2-12-28(21-10-11-22-23(19-21)30-24(25)26-22)14-7-6-13-27-15-17-29(18-16-27)20-8-4-3-5-9-20/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,25,26)
InChIKeyAHNMVVBJGPOWFW-UHFFFAOYSA-N
MW427.66 g/mol
LogP3.90
Rot. Bonds9

About 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 24866616) has the molecular formula C24H37N5S and a molecular weight of 427.66 g/mol. Its IUPAC name is 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID24866616
Molecular FormulaC24H37N5S
Molecular Weight427.66 g/mol
Exact Mass427.28
IUPAC Name6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C24H37N5S/c1-2-12-28(21-10-11-22-23(19-21)30-24(25)26-22)14-7-6-13-27-15-17-29(18-16-27)20-8-4-3-5-9-20/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,25,26)
InChIKeyAHNMVVBJGPOWFW-UHFFFAOYSA-N
XLogP3.90
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 24866616) is 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1.
What is the InChIKey of 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is AHNMVVBJGPOWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5S/c1-2-12-28(21-10-11-22-23(19-21)30-24(25)26-22)14-7-6-13-27-15-17-29(18-16-27)20-8-4-3-5-9-20/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,25,26).
What are the key properties of 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 427.66 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 24866616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).