2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide

C12H13ClFN3OS — CID 70835907

IUPAC2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCN(Cc1ccc(F)cc1Cl)C(=O)C1CN=C(N)S1
InChIInChI=1S/C12H13ClFN3OS/c1-17(11(18)10-5-16-12(15)19-10)6-7-2-3-8(14)4-9(7)13/h2-4,10H,5-6H2,1H3,(H2,15,16)
InChIKeyQXMFXAOBVCVTNM-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.87
Rot. Bonds3

About 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide

2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70835907) has the molecular formula C12H13ClFN3OS and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70835907
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC Name2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCN(Cc1ccc(F)cc1Cl)C(=O)C1CN=C(N)S1
InChIInChI=1S/C12H13ClFN3OS/c1-17(11(18)10-5-16-12(15)19-10)6-7-2-3-8(14)4-9(7)13/h2-4,10H,5-6H2,1H3,(H2,15,16)
InChIKeyQXMFXAOBVCVTNM-UHFFFAOYSA-N
XLogP1.87
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4440197
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 9467651
N-(2-chlorobenzyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3443362
2-(2-Chloro-4-fluorophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
CID 172463502
3-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N,N-dimethylpropanamide
CID 24711895
3-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 24712211
3-[2-(2-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 78603108
2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70830396
2-amino-N-[(2-chloro-5-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70830516
2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70830556
2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70835901
2-amino-N-[(2-chloro-5-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70836049

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70835907) is 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is CN(Cc1ccc(F)cc1Cl)C(=O)C1CN=C(N)S1.
What is the InChIKey of 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is QXMFXAOBVCVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3OS/c1-17(11(18)10-5-16-12(15)19-10)6-7-2-3-8(14)4-9(7)13/h2-4,10H,5-6H2,1H3,(H2,15,16).
What are the key properties of 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 301.77 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70835907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).