N-[(1S)-1-[3-(8-methoxy-12-methyl-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

C19H19N5O2S — CID 53321705

About N-[(1S)-1-[3-(8-methoxy-12-methyl-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-(8-methoxy-12-methyl-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 53321705) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[(1S)-1-[3-(8-methoxy-12-methyl-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-(8-methoxy-12-methyl-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: 53321705
• Molecular Formula: C19H19N5O2S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.13
• IUPAC Name: N-[(1S)-1-[3-(8-methoxy-12-methyl-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: COc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C19H19N5O2S/c1-10(21-11(2)25)12-6-5-7-13(8-12)18-22-15-16-14(20-9-24(16)3)17(26-4)23-19(15)27-18/h5-10H,1-4H3,(H,21,25)/t10-/m0/s1
• InChIKey: NOGGSBMPFPAFIZ-JTQLQIEISA-N
• XLogP: 3.45
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(8-methoxy-12-methyl-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-(8-methoxy-12-methyl-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 53321705) is N-[(1S)-1-[3-(8-methoxy-12-methyl-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-(8-methoxy-12-methyl-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-(8-methoxy-12-methyl-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 COc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[(1S)-1-[3-(8-methoxy-12-methyl-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 NOGGSBMPFPAFIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-10(21-11(2)25)12-6-5-7-13(8-12)18-22-15-16-14(20-9-24(16)3)17(26-4)23-19(15)27-18/h5-10H,1-4H3,(H,21,25)/t10-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(8-methoxy-12-methyl-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-(8-methoxy-12-methyl-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 381.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(8-methoxy-12-methyl-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 53321705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).