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

C28H27FN4O2S — CID 1199559

IUPACN-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NC(c2ccccc2)c2ccccc2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C28H27FN4O2S/c1-19(2)33(28(35)31-23-16-10-9-15-22(23)29)17-25-30-24(18-36-25)27(34)32-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18-19,26H,17H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyUXMURJCYSVPVQN-UHFFFAOYSA-N
MW502.62 g/mol
LogP6.24
Rot. Bonds8

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

N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1199559) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID1199559
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NC(c2ccccc2)c2ccccc2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C28H27FN4O2S/c1-19(2)33(28(35)31-23-16-10-9-15-22(23)29)17-25-30-24(18-36-25)27(34)32-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18-19,26H,17H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyUXMURJCYSVPVQN-UHFFFAOYSA-N
XLogP6.24
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
CID 1199565
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 1199589
2-[[(2,2-diphenylacetyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1195988
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
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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
N-butan-2-yl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3991841
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
N-cyclohexyl-2-[[(2-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 42769670

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (CID 1199559) is N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)NC(c2ccccc2)c2ccccc2)cs1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UXMURJCYSVPVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-19(2)33(28(35)31-23-16-10-9-15-22(23)29)17-25-30-24(18-36-25)27(34)32-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18-19,26H,17H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).