N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide

C24H27N5OS2 — CID 3073072

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide
SMILESCN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1nsc2ccccc12
InChIInChI=1S/C24H27N5OS2/c1-27(24(30)22-18-8-2-4-10-20(18)31-25-22)12-6-7-13-28-14-16-29(17-15-28)23-19-9-3-5-11-21(19)32-26-23/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyAKAGMBZAYKLABH-UHFFFAOYSA-N
MW465.65 g/mol
LogP4.58
Rot. Bonds7

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide (PubChem CID 3073072) has the molecular formula C24H27N5OS2 and a molecular weight of 465.65 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide
PubChem CID3073072
Molecular FormulaC24H27N5OS2
Molecular Weight465.65 g/mol
Exact Mass465.17
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide
SMILESCN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1nsc2ccccc12
InChIInChI=1S/C24H27N5OS2/c1-27(24(30)22-18-8-2-4-10-20(18)31-25-22)12-6-7-13-28-14-16-29(17-15-28)23-19-9-3-5-11-21(19)32-26-23/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyAKAGMBZAYKLABH-UHFFFAOYSA-N
XLogP4.58
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide (CID 3073072) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide is CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1nsc2ccccc12.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide?
The InChIKey is AKAGMBZAYKLABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS2/c1-27(24(30)22-18-8-2-4-10-20(18)31-25-22)12-6-7-13-28-14-16-29(17-15-28)23-19-9-3-5-11-21(19)32-26-23/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide has a molecular weight of 465.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 3073072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).