6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C16H13F3N4OS2 — CID 1005654

IUPAC6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1
InChIInChI=1S/C16H13F3N4OS2/c1-6-5-25-15(21-6)23-13(24)12-11(20)9-10(16(17,18)19)7-3-2-4-8(7)22-14(9)26-12/h5H,2-4,20H2,1H3,(H,21,23,24)
InChIKeyPPKYBLJPUZGDGQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.40
Rot. Bonds2

About 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1005654) has the molecular formula C16H13F3N4OS2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1005654
Molecular FormulaC16H13F3N4OS2
Molecular Weight398.44 g/mol
Exact Mass398.05
IUPAC Name6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1
InChIInChI=1S/C16H13F3N4OS2/c1-6-5-25-15(21-6)23-13(24)12-11(20)9-10(16(17,18)19)7-3-2-4-8(7)22-14(9)26-12/h5H,2-4,20H2,1H3,(H,21,23,24)
InChIKeyPPKYBLJPUZGDGQ-UHFFFAOYSA-N
XLogP4.40
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1005654) is 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is Cc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1.
What is the InChIKey of 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is PPKYBLJPUZGDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS2/c1-6-5-25-15(21-6)23-13(24)12-11(20)9-10(16(17,18)19)7-3-2-4-8(7)22-14(9)26-12/h5H,2-4,20H2,1H3,(H,21,23,24).
What are the key properties of 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1005654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).