N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C23H27FN2OS — CID 108788166

IUPACN-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27FN2OS/c1-13-20(28-22(25-13)18-3-5-19(24)6-4-18)21(27)26-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-12H2,1-2H3,(H,26,27)
InChIKeyTZBOUMKOTYUWEU-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.59
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 108788166) has the molecular formula C23H27FN2OS and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID108788166
Molecular FormulaC23H27FN2OS
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27FN2OS/c1-13-20(28-22(25-13)18-3-5-19(24)6-4-18)21(27)26-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-12H2,1-2H3,(H,26,27)
InChIKeyTZBOUMKOTYUWEU-UHFFFAOYSA-N
XLogP5.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 51663849
2-(4-fluorophenyl)-4-methyl-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 86961131
2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 74586861
N-cyclododecyl-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788187
2-(4-fluorophenyl)-4-methyl-N-[2-(methylamino)propyl]-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120828278
N-[(1R)-1-(1-adamantyl)ethyl]-2,4-difluorobenzamide
CID 7689217
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
N-[(1S)-1-(1-adamantyl)ethyl]-5-methylthiophene-2-carboxamide
CID 8025209
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421019
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
N'-(adamantane-1-carbonyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 46651893
2-(4-fluorophenyl)-4-methyl-N'-(2-methylbenzoyl)-1,3-thiazole-5-carbohydrazide
CID 46636454

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 108788166) is N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is TZBOUMKOTYUWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2OS/c1-13-20(28-22(25-13)18-3-5-19(24)6-4-18)21(27)26-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-12H2,1-2H3,(H,26,27).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 108788166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).