N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C20H20F2N4O2S — CID 139355451

About N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 139355451) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• PubChem CID: 139355451
• Molecular Formula: C20H20F2N4O2S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.13
• IUPAC Name: N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: Cc1cnn2c1-c1cc(C(=O)NC(CN)Cc3cc(F)cc(F)c3)sc1OCC2
• InChI: InChI=1S/C20H20F2N4O2S/c1-11-10-24-26-2-3-28-20-16(18(11)26)8-17(29-20)19(27)25-15(9-23)6-12-4-13(21)7-14(22)5-12/h4-5,7-8,10,15H,2-3,6,9,23H2,1H3,(H,25,27)
• InChIKey: IIEBJWKUZPJSEK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 82.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The IUPAC name of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 139355451) is N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

What is the SMILES notation for N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The canonical SMILES for N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is Cc1cnn2c1-c1cc(C(=O)NC(CN)Cc3cc(F)cc(F)c3)sc1OCC2.

What is the InChIKey of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The InChIKey is IIEBJWKUZPJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-11-10-24-26-2-3-28-20-16(18(11)26)8-17(29-20)19(27)25-15(9-23)6-12-4-13(21)7-14(22)5-12/h4-5,7-8,10,15H,2-3,6,9,23H2,1H3,(H,25,27).

What are the key properties of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 139355451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).