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

C20H18ClN3OS — CID 113203482

IUPACN-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C20H18ClN3OS/c1-12-15(21)3-2-4-16(12)23-19(25)14-5-6-17-18(11-14)26-20(24-17)13-7-9-22-10-8-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,23,25)
InChIKeyDKXYNOHGVLULRF-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.91
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203482) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203482
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC NameN-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C20H18ClN3OS/c1-12-15(21)3-2-4-16(12)23-19(25)14-5-6-17-18(11-14)26-20(24-17)13-7-9-22-10-8-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,23,25)
InChIKeyDKXYNOHGVLULRF-UHFFFAOYSA-N
XLogP4.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
N-(4-cyanophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203517
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203510
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
2-methyl-N-quinolin-8-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680806
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
N-(2,5-dichlorophenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113202979
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203402
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N-(2-methoxyphenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680779

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203482) is N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCc2nc(-c3ccncc3)sc2C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is DKXYNOHGVLULRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-12-15(21)3-2-4-16(12)23-19(25)14-5-6-17-18(11-14)26-20(24-17)13-7-9-22-10-8-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).