N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine

C29H32Cl2N4S — CID 12069892

IUPACN-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(N2CCN(CCCCCN(Cc3ccccc3)c3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C29H32Cl2N4S/c30-25-14-13-24(21-26(25)31)34-19-17-33(18-20-34)15-7-2-8-16-35(22-23-9-3-1-4-10-23)29-32-27-11-5-6-12-28(27)36-29/h1,3-6,9-14,21H,2,7-8,15-20,22H2
InChIKeyPTYCWSAKFWICQX-UHFFFAOYSA-N
MW539.58 g/mol
LogP7.60
Rot. Bonds10

About N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine

N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine (PubChem CID 12069892) has the molecular formula C29H32Cl2N4S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine
PubChem CID12069892
Molecular FormulaC29H32Cl2N4S
Molecular Weight539.58 g/mol
Exact Mass538.17
IUPAC NameN-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(N2CCN(CCCCCN(Cc3ccccc3)c3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C29H32Cl2N4S/c30-25-14-13-24(21-26(25)31)34-19-17-33(18-20-34)15-7-2-8-16-35(22-23-9-3-1-4-10-23)29-32-27-11-5-6-12-28(27)36-29/h1,3-6,9-14,21H,2,7-8,15-20,22H2
InChIKeyPTYCWSAKFWICQX-UHFFFAOYSA-N
XLogP7.60
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine (CID 12069892) is N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine is Clc1ccc(N2CCN(CCCCCN(Cc3ccccc3)c3nc4ccccc4s3)CC2)cc1Cl.
What is the InChIKey of N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine?
The InChIKey is PTYCWSAKFWICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4S/c30-25-14-13-24(21-26(25)31)34-19-17-33(18-20-34)15-7-2-8-16-35(22-23-9-3-1-4-10-23)29-32-27-11-5-6-12-28(27)36-29/h1,3-6,9-14,21H,2,7-8,15-20,22H2.
What are the key properties of N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine?
N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine has a molecular weight of 539.58 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 12069892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).