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

C22H22F2N4O2S — CID 1199592

IUPAC2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCc2ccc(F)cc2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H22F2N4O2S/c1-14(2)28(22(30)27-18-6-4-3-5-17(18)24)12-20-26-19(13-31-20)21(29)25-11-15-7-9-16(23)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)(H,27,30)
InChIKeyLSRLLVMLFMZKMC-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.79
Rot. Bonds7

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

2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1199592) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID1199592
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCc2ccc(F)cc2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H22F2N4O2S/c1-14(2)28(22(30)27-18-6-4-3-5-17(18)24)12-20-26-19(13-31-20)21(29)25-11-15-7-9-16(23)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)(H,27,30)
InChIKeyLSRLLVMLFMZKMC-UHFFFAOYSA-N
XLogP4.79
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 1199589
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5031823
N-ethoxy-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4254835
N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199559
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
CID 1199565
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765751
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199633
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199695
N-[(4-fluorophenyl)methyl]-2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003156
3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199557

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 1199592) is 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)NCc2ccc(F)cc2)cs1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LSRLLVMLFMZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-14(2)28(22(30)27-18-6-4-3-5-17(18)24)12-20-26-19(13-31-20)21(29)25-11-15-7-9-16(23)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)(H,27,30).
What are the key properties of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).