4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride

C21H27ClN6OS — CID 44531137

IUPAC4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride
SMILESCl.Nc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS.ClH/c22-18-7-9-23-15-17(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-16-5-1-2-6-19(16)29-25-20;/h1-2,5-7,9,15H,3-4,8,10-14H2,(H2,22,23)(H,24,28);1H
InChIKeyLKKDBTLIBKOIDC-UHFFFAOYSA-N
MW447.01 g/mol
LogP3.03
Rot. Bonds7

About 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride

4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride (PubChem CID 44531137) has the molecular formula C21H27ClN6OS and a molecular weight of 447.01 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride
PubChem CID44531137
Molecular FormulaC21H27ClN6OS
Molecular Weight447.01 g/mol
Exact Mass446.17
IUPAC Name4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride
SMILESCl.Nc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS.ClH/c22-18-7-9-23-15-17(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-16-5-1-2-6-19(16)29-25-20;/h1-2,5-7,9,15H,3-4,8,10-14H2,(H2,22,23)(H,24,28);1H
InChIKeyLKKDBTLIBKOIDC-UHFFFAOYSA-N
XLogP3.03
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 53.03
H-Bond Donors ≤ 52
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 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride (CID 44531137) is 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride is Cl.Nc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is LKKDBTLIBKOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS.ClH/c22-18-7-9-23-15-17(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-16-5-1-2-6-19(16)29-25-20;/h1-2,5-7,9,15H,3-4,8,10-14H2,(H2,22,23)(H,24,28);1H.
What are the key properties of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride?
4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 447.01 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44531137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).