N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C24H24F3N3O3S — CID 10005832

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2sc(-c3ccccc3N3CCOCC3)nc2C(F)(F)F)c1
InChIInChI=1S/C24H24F3N3O3S/c1-15(16-6-5-7-17(14-16)32-2)28-22(31)20-21(24(25,26)27)29-23(34-20)18-8-3-4-9-19(18)30-10-12-33-13-11-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,31)/t15-/m0/s1
InChIKeyLCIHQFHLMQJMCG-HNNXBMFYSA-N
MW491.54 g/mol
LogP5.17
Rot. Bonds6

About N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10005832) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10005832
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2sc(-c3ccccc3N3CCOCC3)nc2C(F)(F)F)c1
InChIInChI=1S/C24H24F3N3O3S/c1-15(16-6-5-7-17(14-16)32-2)28-22(31)20-21(24(25,26)27)29-23(34-20)18-8-3-4-9-19(18)30-10-12-33-13-11-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,31)/t15-/m0/s1
InChIKeyLCIHQFHLMQJMCG-HNNXBMFYSA-N
XLogP5.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10005832) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1cccc([C@H](C)NC(=O)c2sc(-c3ccccc3N3CCOCC3)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LCIHQFHLMQJMCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-15(16-6-5-7-17(14-16)32-2)28-22(31)20-21(24(25,26)27)29-23(34-20)18-8-3-4-9-19(18)30-10-12-33-13-11-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,31)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10005832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).