4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide

C18H20F3N3O2S — CID 59337759

IUPAC4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(OC(F)(F)F)c2)sc1C(=O)NCCN1CCCC1
InChIInChI=1S/C18H20F3N3O2S/c1-12-15(16(25)22-7-10-24-8-2-3-9-24)27-17(23-12)13-5-4-6-14(11-13)26-18(19,20)21/h4-6,11H,2-3,7-10H2,1H3,(H,22,25)
InChIKeyLBPSIMYYIVGUFM-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.84
Rot. Bonds6

About 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 59337759) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID59337759
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(OC(F)(F)F)c2)sc1C(=O)NCCN1CCCC1
InChIInChI=1S/C18H20F3N3O2S/c1-12-15(16(25)22-7-10-24-8-2-3-9-24)27-17(23-12)13-5-4-6-14(11-13)26-18(19,20)21/h4-6,11H,2-3,7-10H2,1H3,(H,22,25)
InChIKeyLBPSIMYYIVGUFM-UHFFFAOYSA-N
XLogP3.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide (CID 59337759) is 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(OC(F)(F)F)c2)sc1C(=O)NCCN1CCCC1.
What is the InChIKey of 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LBPSIMYYIVGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-12-15(16(25)22-7-10-24-8-2-3-9-24)27-17(23-12)13-5-4-6-14(11-13)26-18(19,20)21/h4-6,11H,2-3,7-10H2,1H3,(H,22,25).
What are the key properties of 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59337759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).