2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C23H25FN4O2S — CID 1199633

IUPAC2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)Nc2ccc(F)cc2)cs1)C(C)C
InChIInChI=1S/C23H25FN4O2S/c1-14(2)28(23(30)27-21-15(3)6-5-7-16(21)4)12-20-26-19(13-31-20)22(29)25-18-10-8-17(24)9-11-18/h5-11,13-14H,12H2,1-4H3,(H,25,29)(H,27,30)
InChIKeyQNYIQMBPXPLWMD-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.59
Rot. Bonds6

About 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 1199633) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID1199633
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)Nc2ccc(F)cc2)cs1)C(C)C
InChIInChI=1S/C23H25FN4O2S/c1-14(2)28(23(30)27-21-15(3)6-5-7-16(21)4)12-20-26-19(13-31-20)22(29)25-18-10-8-17(24)9-11-18/h5-11,13-14H,12H2,1-4H3,(H,25,29)(H,27,30)
InChIKeyQNYIQMBPXPLWMD-UHFFFAOYSA-N
XLogP5.59
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4208168
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1199614
N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4559671
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 3509718
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 1199633) is 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is Cc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)Nc2ccc(F)cc2)cs1)C(C)C.
What is the InChIKey of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QNYIQMBPXPLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-14(2)28(23(30)27-21-15(3)6-5-7-16(21)4)12-20-26-19(13-31-20)22(29)25-18-10-8-17(24)9-11-18/h5-11,13-14H,12H2,1-4H3,(H,25,29)(H,27,30).
What are the key properties of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).