N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H21N3OS — CID 113203142

IUPACN-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(NC(=O)C1CCc2nc(-c3ccccn3)sc2C1)c1ccccc1
InChIInChI=1S/C21H21N3OS/c1-14(15-7-3-2-4-8-15)23-20(25)16-10-11-17-19(13-16)26-21(24-17)18-9-5-6-12-22-18/h2-9,12,14,16H,10-11,13H2,1H3,(H,23,25)
InChIKeyNYIXVNOJYFMHPR-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.19
Rot. Bonds4

About N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203142) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203142
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(NC(=O)C1CCc2nc(-c3ccccn3)sc2C1)c1ccccc1
InChIInChI=1S/C21H21N3OS/c1-14(15-7-3-2-4-8-15)23-20(25)16-10-11-17-19(13-16)26-21(24-17)18-9-5-6-12-22-18/h2-9,12,14,16H,10-11,13H2,1H3,(H,23,25)
InChIKeyNYIXVNOJYFMHPR-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203155
N-(2-ethyl-6-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203196
N-(5-chloro-2-methoxyphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203215
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
2-oxo-N-(1-phenylethyl)piperidine-4-carboxamide
CID 110682047
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134970
3-methyl-4-oxo-N-(1-phenylethyl)cyclohexane-1-carboxamide
CID 71906177
N-(1-phenylethyl)piperidine-4-carboxamide
CID 2903820
N-(3-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203099
2-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134922

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203142) is N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(NC(=O)C1CCc2nc(-c3ccccn3)sc2C1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is NYIXVNOJYFMHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14(15-7-3-2-4-8-15)23-20(25)16-10-11-17-19(13-16)26-21(24-17)18-9-5-6-12-22-18/h2-9,12,14,16H,10-11,13H2,1H3,(H,23,25).
What are the key properties of N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).