3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole

C23H35N5S — CID 174338775

IUPAC3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCN1CN(CCCCN2CCN(c3nsc4ccccc34)CC2)C2CCCCC21
InChIInChI=1S/C23H35N5S/c1-25-18-28(21-10-4-3-9-20(21)25)13-7-6-12-26-14-16-27(17-15-26)23-19-8-2-5-11-22(19)29-24-23/h2,5,8,11,20-21H,3-4,6-7,9-10,12-18H2,1H3
InChIKeyFSWDSUDFQFKFSE-UHFFFAOYSA-N
MW413.64 g/mol
LogP3.71
Rot. Bonds6

About 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 174338775) has the molecular formula C23H35N5S and a molecular weight of 413.64 g/mol. Its IUPAC name is 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID174338775
Molecular FormulaC23H35N5S
Molecular Weight413.64 g/mol
Exact Mass413.26
IUPAC Name3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCN1CN(CCCCN2CCN(c3nsc4ccccc34)CC2)C2CCCCC21
InChIInChI=1S/C23H35N5S/c1-25-18-28(21-10-4-3-9-20(21)25)13-7-6-12-26-14-16-27(17-15-26)23-19-8-2-5-11-22(19)29-24-23/h2,5,8,11,20-21H,3-4,6-7,9-10,12-18H2,1H3
InChIKeyFSWDSUDFQFKFSE-UHFFFAOYSA-N
XLogP3.71
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole (CID 174338775) is 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole is CN1CN(CCCCN2CCN(c3nsc4ccccc34)CC2)C2CCCCC21.
What is the InChIKey of 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is FSWDSUDFQFKFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S/c1-25-18-28(21-10-4-3-9-20(21)25)13-7-6-12-26-14-16-27(17-15-26)23-19-8-2-5-11-22(19)29-24-23/h2,5,8,11,20-21H,3-4,6-7,9-10,12-18H2,1H3.
What are the key properties of 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 413.64 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 174338775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).