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

C21H20ClN3OS — CID 113203301

IUPACN-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCc2nc(-c3cccnc3)sc2C1
InChIInChI=1S/C21H20ClN3OS/c22-17-6-3-14(4-7-17)9-11-24-20(26)15-5-8-18-19(12-15)27-21(25-18)16-2-1-10-23-13-16/h1-4,6-7,10,13,15H,5,8-9,11-12H2,(H,24,26)
InChIKeyHBWDURWKVFJAHC-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.32
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203301) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203301
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCc2nc(-c3cccnc3)sc2C1
InChIInChI=1S/C21H20ClN3OS/c22-17-6-3-14(4-7-17)9-11-24-20(26)15-5-8-18-19(12-15)27-21(25-18)16-2-1-10-23-13-16/h1-4,6-7,10,13,15H,5,8-9,11-12H2,(H,24,26)
InChIKeyHBWDURWKVFJAHC-UHFFFAOYSA-N
XLogP4.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
N-(2-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203155
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
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-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203432
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-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203301) is N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCc2nc(-c3cccnc3)sc2C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is HBWDURWKVFJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-17-6-3-14(4-7-17)9-11-24-20(26)15-5-8-18-19(12-15)27-21(25-18)16-2-1-10-23-13-16/h1-4,6-7,10,13,15H,5,8-9,11-12H2,(H,24,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 397.93 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).