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

C21H29FN4O2S — CID 1199565

IUPAC2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
SMILESCCCN(CCC)C(=O)c1csc(CN(C(=O)Nc2ccccc2F)C(C)C)n1
InChIInChI=1S/C21H29FN4O2S/c1-5-11-25(12-6-2)20(27)18-14-29-19(23-18)13-26(15(3)4)21(28)24-17-10-8-7-9-16(17)22/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,24,28)
InChIKeyDMWLOQICWRRJQS-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.99
Rot. Bonds9

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

2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide (PubChem CID 1199565) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
PubChem CID1199565
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
SMILESCCCN(CCC)C(=O)c1csc(CN(C(=O)Nc2ccccc2F)C(C)C)n1
InChIInChI=1S/C21H29FN4O2S/c1-5-11-25(12-6-2)20(27)18-14-29-19(23-18)13-26(15(3)4)21(28)24-17-10-8-7-9-16(17)22/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,24,28)
InChIKeyDMWLOQICWRRJQS-UHFFFAOYSA-N
XLogP4.99
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethoxy-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4254835
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5031823
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199559
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 1199589
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
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
N-propyl-2-[[propyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765731
N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4559671
2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 42769572
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide (CID 1199565) is 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide is CCCN(CCC)C(=O)c1csc(CN(C(=O)Nc2ccccc2F)C(C)C)n1.
What is the InChIKey of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide?
The InChIKey is DMWLOQICWRRJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-5-11-25(12-6-2)20(27)18-14-29-19(23-18)13-26(15(3)4)21(28)24-17-10-8-7-9-16(17)22/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 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,N-dipropyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).