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

C21H26N6OS — CID 10597700

IUPAC3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
SMILESNc1cnccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS/c22-18-15-23-9-7-16(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-17-5-1-2-6-19(17)29-25-20/h1-2,5-7,9,15H,3-4,8,10-14,22H2,(H,24,28)
InChIKeyJQKRQKUNQKFRTP-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.61
Rot. Bonds7

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

3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 10597700) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID10597700
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
SMILESNc1cnccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS/c22-18-15-23-9-7-16(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-17-5-1-2-6-19(17)29-25-20/h1-2,5-7,9,15H,3-4,8,10-14,22H2,(H,24,28)
InChIKeyJQKRQKUNQKFRTP-UHFFFAOYSA-N
XLogP2.61
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.61
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 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide (CID 10597700) is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide is Nc1cnccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is JQKRQKUNQKFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c22-18-15-23-9-7-16(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-17-5-1-2-6-19(17)29-25-20/h1-2,5-7,9,15H,3-4,8,10-14,22H2,(H,24,28).
What are the key properties of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide?
3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 410.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 10597700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).