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

C21H25N5OS — CID 10500912

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccnc1
InChIInChI=1S/C21H25N5OS/c27-21(17-6-5-9-22-16-17)23-10-3-4-11-25-12-14-26(15-13-25)20-18-7-1-2-8-19(18)28-24-20/h1-2,5-9,16H,3-4,10-15H2,(H,23,27)
InChIKeyXSEKCANDBURYRF-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.02
Rot. Bonds7

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 10500912) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID10500912
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccnc1
InChIInChI=1S/C21H25N5OS/c27-21(17-6-5-9-22-16-17)23-10-3-4-11-25-12-14-26(15-13-25)20-18-7-1-2-8-19(18)28-24-20/h1-2,5-9,16H,3-4,10-15H2,(H,23,27)
InChIKeyXSEKCANDBURYRF-UHFFFAOYSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1192U90
CID 127912
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-(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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide (CID 10500912) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide is O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccnc1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is XSEKCANDBURYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c27-21(17-6-5-9-22-16-17)23-10-3-4-11-25-12-14-26(15-13-25)20-18-7-1-2-8-19(18)28-24-20/h1-2,5-9,16H,3-4,10-15H2,(H,23,27).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 10500912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).