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

C21H26N6OS — CID 11795852

IUPAC4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESNc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS/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)
InChIKeyXFUBOVYBCDSIHJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.61
Rot. Bonds7

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

4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 11795852) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID11795852
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESNc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS/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)
InChIKeyXFUBOVYBCDSIHJ-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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Related Compounds

1192U90
CID 127912
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
3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 9844458
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

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?
The IUPAC name of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide (CID 11795852) is 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide is 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?
The InChIKey is XFUBOVYBCDSIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/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).
What are the key properties of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-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 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 11795852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).