2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

C18H16ClN3OS — CID 70769685

IUPAC2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1cccnc1Cl)C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H16ClN3OS/c1-22(11-14-8-5-9-20-17(14)19)18(23)15-12-24-16(21-15)10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyAKEHGSDJPMDCSF-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.05
Rot. Bonds5

About 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 70769685) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID70769685
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1cccnc1Cl)C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H16ClN3OS/c1-22(11-14-8-5-9-20-17(14)19)18(23)15-12-24-16(21-15)10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyAKEHGSDJPMDCSF-UHFFFAOYSA-N
XLogP4.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
2-(aminomethyl)-N-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119681703
(2S)-2-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]-2-pyridin-3-ylacetic acid
CID 97285509
2-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388082
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66377068
2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388886
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 110437086
N-benzyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 42865825
N-benzyl-2-[(2,6-dimethoxyphenoxy)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 46003452

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 70769685) is 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(Cc1cccnc1Cl)C(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is AKEHGSDJPMDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-22(11-14-8-5-9-20-17(14)19)18(23)15-12-24-16(21-15)10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 357.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70769685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).