2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

C21H20F3N3O2S — CID 172559963

IUPAC2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCCC2)cs1
InChIInChI=1S/C21H20F3N3O2S/c1-13-17(10-18(29-13)14-5-4-6-15(9-14)21(22,23)24)19(28)26-20-25-16(12-30-20)11-27-7-2-3-8-27/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,25,26,28)
InChIKeyWWNTZTRNSMSDGI-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.58
Rot. Bonds5

About 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 172559963) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID172559963
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCCC2)cs1
InChIInChI=1S/C21H20F3N3O2S/c1-13-17(10-18(29-13)14-5-4-6-15(9-14)21(22,23)24)19(28)26-20-25-16(12-30-20)11-27-7-2-3-8-27/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,25,26,28)
InChIKeyWWNTZTRNSMSDGI-UHFFFAOYSA-N
XLogP5.58
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 172559963) is 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCCC2)cs1.
What is the InChIKey of 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is WWNTZTRNSMSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-13-17(10-18(29-13)14-5-4-6-15(9-14)21(22,23)24)19(28)26-20-25-16(12-30-20)11-27-7-2-3-8-27/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,25,26,28).
What are the key properties of 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 172559963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).