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

C21H26N6OS — CID 10716504

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESNc1ncccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS/c22-19-17(7-5-10-23-19)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,3-4,9,11-15H2,(H2,22,23)(H,24,28)
InChIKeyVXSBWAZGDNTUOU-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.61
Rot. Bonds7

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

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 10716504) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID10716504
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESNc1ncccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H26N6OS/c22-19-17(7-5-10-23-19)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,3-4,9,11-15H2,(H2,22,23)(H,24,28)
InChIKeyVXSBWAZGDNTUOU-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

2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
CID 11951723
Chk1-IN-2
CID 11951901
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
(S)-2-(4-carbamoylphenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 50925625
(S)-2-(4-(dimethylcarbamoyl)phenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 50925626
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide (CID 10716504) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide is Nc1ncccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is VXSBWAZGDNTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c22-19-17(7-5-10-23-19)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,3-4,9,11-15H2,(H2,22,23)(H,24,28).
What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
2-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 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 10716504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).