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

C21H21N3OS — CID 113203277

IUPACN-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(CNC(=O)C2CCc3nc(-c4cccnc4)sc3C2)cc1
InChIInChI=1S/C21H21N3OS/c1-14-4-6-15(7-5-14)12-23-20(25)16-8-9-18-19(11-16)26-21(24-18)17-3-2-10-22-13-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyZMGVEQRTWLUKMJ-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.93
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203277) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203277
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(CNC(=O)C2CCc3nc(-c4cccnc4)sc3C2)cc1
InChIInChI=1S/C21H21N3OS/c1-14-4-6-15(7-5-14)12-23-20(25)16-8-9-18-19(11-16)26-21(24-18)17-3-2-10-22-13-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyZMGVEQRTWLUKMJ-UHFFFAOYSA-N
XLogP3.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203301
piperidin-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203258
azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203315
N-(4-cyanophenyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203380
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
2-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640382
2,3-dihydroindol-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203321
N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138378744
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203277) is N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is Cc1ccc(CNC(=O)C2CCc3nc(-c4cccnc4)sc3C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZMGVEQRTWLUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-4-6-15(7-5-14)12-23-20(25)16-8-9-18-19(11-16)26-21(24-18)17-3-2-10-22-13-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,23,25).
What are the key properties of N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).