2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C21H19Cl2FN4O2S — CID 1199478

IUPAC2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)Nc2ccc(F)cc2)cs1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2FN4O2S/c1-12(2)28(21(30)26-15-7-8-16(22)17(23)9-15)10-19-27-18(11-31-19)20(29)25-14-5-3-13(24)4-6-14/h3-9,11-12H,10H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyYANATSHSAPQLJT-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.28
Rot. Bonds6

About 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 1199478) has the molecular formula C21H19Cl2FN4O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID1199478
Molecular FormulaC21H19Cl2FN4O2S
Molecular Weight481.38 g/mol
Exact Mass480.06
IUPAC Name2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)Nc2ccc(F)cc2)cs1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2FN4O2S/c1-12(2)28(21(30)26-15-7-8-16(22)17(23)9-15)10-19-27-18(11-31-19)20(29)25-14-5-3-13(24)4-6-14/h3-9,11-12H,10H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyYANATSHSAPQLJT-UHFFFAOYSA-N
XLogP6.28
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199633
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3523132
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
N-butan-2-yl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3991841
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3940290
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3997115
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 1199478) is 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)Nc2ccc(F)cc2)cs1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YANATSHSAPQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2S/c1-12(2)28(21(30)26-15-7-8-16(22)17(23)9-15)10-19-27-18(11-31-19)20(29)25-14-5-3-13(24)4-6-14/h3-9,11-12H,10H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 481.38 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).