N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide

C20H19F3N6OS — CID 53322492

About N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide

N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide (PubChem CID 53322492) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
• PubChem CID: 53322492
• Molecular Formula: C20H19F3N6OS
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.13
• IUPAC Name: N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC(F)(F)F)c4ncn(C)c43)s2)c1
• InChI: InChI=1S/C20H19F3N6OS/c1-10(26-11(2)30)12-5-4-6-13(7-12)18-27-15-16-14(25-9-29(16)3)17(28-19(15)31-18)24-8-20(21,22)23/h4-7,9-10H,8H2,1-3H3,(H,24,28)(H,26,30)/t10-/m0/s1
• InChIKey: ZVUCFOHZAAZCDJ-JTQLQIEISA-N
• XLogP: 4.42
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide (CID 53322492) is N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC(F)(F)F)c4ncn(C)c43)s2)c1.

What is the InChIKey of N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?

The InChIKey is ZVUCFOHZAAZCDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19F3N6OS/c1-10(26-11(2)30)12-5-4-6-13(7-12)18-27-15-16-14(25-9-29(16)3)17(28-19(15)31-18)24-8-20(21,22)23/h4-7,9-10H,8H2,1-3H3,(H,24,28)(H,26,30)/t10-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?

N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide has a molecular weight of 448.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 53322492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).