2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide

C22H26ClN5OS — CID 10551250

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide
SMILESNc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H26ClN5OS/c23-16-7-8-19(24)18(15-16)22(29)25-9-3-4-10-27-11-13-28(14-12-27)21-17-5-1-2-6-20(17)30-26-21/h1-2,5-8,15H,3-4,9-14,24H2,(H,25,29)
InChIKeyVMUPGTNVNRQALH-UHFFFAOYSA-N
MW444.00 g/mol
LogP3.86
Rot. Bonds7

About 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide (PubChem CID 10551250) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide
PubChem CID10551250
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide
SMILESNc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H26ClN5OS/c23-16-7-8-19(24)18(15-16)22(29)25-9-3-4-10-27-11-13-28(14-12-27)21-17-5-1-2-6-20(17)30-26-21/h1-2,5-8,15H,3-4,9-14,24H2,(H,25,29)
InChIKeyVMUPGTNVNRQALH-UHFFFAOYSA-N
XLogP3.86
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide (CID 10551250) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide is Nc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide?
The InChIKey is VMUPGTNVNRQALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c23-16-7-8-19(24)18(15-16)22(29)25-9-3-4-10-27-11-13-28(14-12-27)21-17-5-1-2-6-20(17)30-26-21/h1-2,5-8,15H,3-4,9-14,24H2,(H,25,29).
What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide has a molecular weight of 444.00 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide is sourced from PubChem (CID 10551250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).