3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide

C21H26N6OS — CID 9844458

IUPAC3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide
SMILESC1CN(CCN1CCCCNC(=O)C2=C(C=CC=N2)N)C3=NSC4=CC=CC=C43
InChIInChI=1S/C21H26N6OS/c22-17-7-5-10-23-19(17)21(28)24-9-3-4-11-26-12-14-27(15-13-26)20-16-6-1-2-8-18(16)29-25-20/h1-2,5-8,10H,3-4,9,11-15,22H2,(H,24,28)
InChIKeyHRDPYIFRAIOXAE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.40
Rot. Bonds7

About 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide

3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide (PubChem CID 9844458) has the molecular formula C21H26N6OS and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
PubChem CID9844458
Molecular FormulaC21H26N6OS
Molecular Weight410.50 g/mol
Exact Mass410.19
IUPAC Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide
SMILESC1CN(CCN1CCCCNC(=O)C2=C(C=CC=N2)N)C3=NSC4=CC=CC=C43
InChIInChI=1S/C21H26N6OS/c22-17-7-5-10-23-19(17)21(28)24-9-3-4-11-26-12-14-27(15-13-26)20-16-6-1-2-8-18(16)29-25-20/h1-2,5-8,10H,3-4,9,11-15,22H2,(H,24,28)
InChIKeyHRDPYIFRAIOXAE-UHFFFAOYSA-N
XLogP3.40
TPSA116.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity529

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.40
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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Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
CID 72700634
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-pyrrole-2-carboxamide
CID 86342193
N-(6-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide
CID 44447015
N-(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide
CID 44447072
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide
CID 10500912
Pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10572792
Quinoline-8-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10575339
3-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-isonicotinamide
CID 10597700
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-isonicotinamide
CID 10620723
2-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide
CID 10716504
4-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide
CID 11795852
1H-Indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 11797049

Frequently Asked Questions

What is the IUPAC name of 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide?
The IUPAC name of 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide (CID 9844458) is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide?
The canonical SMILES for 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide is C1CN(CCN1CCCCNC(=O)C2=C(C=CC=N2)N)C3=NSC4=CC=CC=C43.
What is the InChIKey of 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide?
The InChIKey is HRDPYIFRAIOXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c22-17-7-5-10-23-19(17)21(28)24-9-3-4-11-26-12-14-27(15-13-26)20-16-6-1-2-8-18(16)29-25-20/h1-2,5-8,10H,3-4,9,11-15,22H2,(H,24,28).
What are the key properties of 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide?
3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide has a molecular weight of 410.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide is sourced from PubChem (CID 9844458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).