N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

C21H22N4OS — CID 138378744

IUPACN-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCc1cc(CNC(=O)C2CCc3sc(-c4ccncc4)nc3C2)cnc1C
InChIInChI=1S/C21H22N4OS/c1-13-9-15(11-23-14(13)2)12-24-20(26)17-3-4-19-18(10-17)25-21(27-19)16-5-7-22-8-6-16/h5-9,11,17H,3-4,10,12H2,1-2H3,(H,24,26)
InChIKeyZSODNMPROSVLHW-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.64
Rot. Bonds4

About N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (PubChem CID 138378744) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID138378744
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCc1cc(CNC(=O)C2CCc3sc(-c4ccncc4)nc3C2)cnc1C
InChIInChI=1S/C21H22N4OS/c1-13-9-15(11-23-14(13)2)12-24-20(26)17-3-4-19-18(10-17)25-21(27-19)16-5-7-22-8-6-16/h5-9,11,17H,3-4,10,12H2,1-2H3,(H,24,26)
InChIKeyZSODNMPROSVLHW-UHFFFAOYSA-N
XLogP3.64
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-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

2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138379319
N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382033
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138383058
N-(4-aminocyclohexyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138380021
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138381509
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138381472
N-(cyclobutylmethyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138386516
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203402
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382920

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (CID 138378744) is N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is Cc1cc(CNC(=O)C2CCc3sc(-c4ccncc4)nc3C2)cnc1C.
What is the InChIKey of N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The InChIKey is ZSODNMPROSVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-13-9-15(11-23-14(13)2)12-24-20(26)17-3-4-19-18(10-17)25-21(27-19)16-5-7-22-8-6-16/h5-9,11,17H,3-4,10,12H2,1-2H3,(H,24,26).
What are the key properties of N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138378744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).