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

C21H21N3OS — CID 113203428

IUPACN-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C21H21N3OS/c25-20(23-13-8-15-4-2-1-3-5-15)17-6-7-18-19(14-17)26-21(24-18)16-9-11-22-12-10-16/h1-5,9-12,17H,6-8,13-14H2,(H,23,25)
InChIKeyWPYOTDPUDUIEMK-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.67
Rot. Bonds5

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

N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203428) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203428
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C21H21N3OS/c25-20(23-13-8-15-4-2-1-3-5-15)17-6-7-18-19(14-17)26-21(24-18)16-9-11-22-12-10-16/h1-5,9-12,17H,6-8,13-14H2,(H,23,25)
InChIKeyWPYOTDPUDUIEMK-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203432
N-(2-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203155
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203301
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203000
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203402
2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138379319
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
N-[2-(4-fluorophenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680730

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203428) is N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(NCCc1ccccc1)C1CCc2nc(-c3ccncc3)sc2C1.
What is the InChIKey of N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is WPYOTDPUDUIEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-20(23-13-8-15-4-2-1-3-5-15)17-6-7-18-19(14-17)26-21(24-18)16-9-11-22-12-10-16/h1-5,9-12,17H,6-8,13-14H2,(H,23,25).
What are the key properties of N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).