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

C25H28F3N3O2S — CID 10005835

IUPAC2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCN(CC)Cc1ccccc1-c1nc(C(F)(F)F)c(C(=O)N[C@@H](C)c2cccc(OC)c2)s1
InChIInChI=1S/C25H28F3N3O2S/c1-5-31(6-2)15-18-10-7-8-13-20(18)24-30-22(25(26,27)28)21(34-24)23(32)29-16(3)17-11-9-12-19(14-17)33-4/h7-14,16H,5-6,15H2,1-4H3,(H,29,32)/t16-/m0/s1
InChIKeyFPYNUHGQYZNMPX-INIZCTEOSA-N
MW491.58 g/mol
LogP6.17
Rot. Bonds9

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

2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10005835) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10005835
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Name2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCN(CC)Cc1ccccc1-c1nc(C(F)(F)F)c(C(=O)N[C@@H](C)c2cccc(OC)c2)s1
InChIInChI=1S/C25H28F3N3O2S/c1-5-31(6-2)15-18-10-7-8-13-20(18)24-30-22(25(26,27)28)21(34-24)23(32)29-16(3)17-11-9-12-19(14-17)33-4/h7-14,16H,5-6,15H2,1-4H3,(H,29,32)/t16-/m0/s1
InChIKeyFPYNUHGQYZNMPX-INIZCTEOSA-N
XLogP6.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-2-{4-[({4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
CID 16109209
(E)-3-(4-methoxyanilino)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5825353
N-{2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-4-(trifluoromethyl)benzamide
CID 16031912
N-[(3-methoxyphenyl)-[4-(2-methylphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 46943546
3-methoxy-2-methyl-N-[[(2S,3R)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]benzamide
CID 70683742
3-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119117
5-Thiazolecarboxamide, 2-(3,4-dimethoxyphenyl)-N,4-dimethyl-
CID 3068070
5-Thiazolecarboxamide, 2-(3,4-dimethoxyphenyl)-4-methyl-N-propyl-
CID 3068071
5-Thiazolecarboxamide, N,4-dimethyl-2-(2-methoxyphenyl)-
CID 3068073
5-Thiazolecarboxamide, 2-(2-methoxyphenyl)-4-methyl-N-propyl-
CID 3068074
5-Thiazolecarboxamide, N,4-dimethyl-2-(4-methoxyphenyl)-
CID 3068076
5-Thiazolecarboxamide, 2-(4-methoxyphenyl)-4-methyl-N-propyl-
CID 3068077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10005835) is 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCN(CC)Cc1ccccc1-c1nc(C(F)(F)F)c(C(=O)N[C@@H](C)c2cccc(OC)c2)s1.
What is the InChIKey of 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is FPYNUHGQYZNMPX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-5-31(6-2)15-18-10-7-8-13-20(18)24-30-22(25(26,27)28)21(34-24)23(32)29-16(3)17-11-9-12-19(14-17)33-4/h7-14,16H,5-6,15H2,1-4H3,(H,29,32)/t16-/m0/s1.
What are the key properties of 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10005835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).