2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide

C21H16F3N3O2S — CID 71779355

IUPAC2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C(F)(F)F)cccc3s2)c(C)o1
InChIInChI=1S/C21H16F3N3O2S/c1-12-9-15(13(2)29-12)19(28)27(11-14-5-4-8-25-10-14)20-26-18-16(21(22,23)24)6-3-7-17(18)30-20/h3-10H,11H2,1-2H3
InChIKeyDUDOHYINNVVYGA-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.77
Rot. Bonds4

About 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide

2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide (PubChem CID 71779355) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide
PubChem CID71779355
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Name2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C(F)(F)F)cccc3s2)c(C)o1
InChIInChI=1S/C21H16F3N3O2S/c1-12-9-15(13(2)29-12)19(28)27(11-14-5-4-8-25-10-14)20-26-18-16(21(22,23)24)6-3-7-17(18)30-20/h3-10H,11H2,1-2H3
InChIKeyDUDOHYINNVVYGA-UHFFFAOYSA-N
XLogP5.77
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide (CID 71779355) is 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide is Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(C(F)(F)F)cccc3s2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide?
The InChIKey is DUDOHYINNVVYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-12-9-15(13(2)29-12)19(28)27(11-14-5-4-8-25-10-14)20-26-18-16(21(22,23)24)6-3-7-17(18)30-20/h3-10H,11H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide?
2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]furan-3-carboxamide is sourced from PubChem (CID 71779355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).