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

C26H24N8OS — CID 69311046

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

N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 69311046) has the molecular formula C26H24N8OS and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide
• PubChem CID: 69311046
• Molecular Formula: C26H24N8OS
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide
• SMILES: CC(C)n1nnc2cc(C(=O)N[C@@H](C)c3cccc(-c4nc5c(ncc6ncn(C)c65)s4)c3)ccc21
• InChI: InChI=1S/C26H24N8OS/c1-14(2)34-21-9-8-17(11-19(21)31-32-34)24(35)29-15(3)16-6-5-7-18(10-16)25-30-22-23-20(28-13-33(23)4)12-27-26(22)36-25/h5-15H,1-4H3,(H,29,35)/t15-/m0/s1
• InChIKey: SCLGZXFUFQMUCB-HNNXBMFYSA-N
• XLogP: 5.06
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide (CID 69311046) is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide is CC(C)n1nnc2cc(C(=O)N[C@@H](C)c3cccc(-c4nc5c(ncc6ncn(C)c65)s4)c3)ccc21.

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

The InChIKey is SCLGZXFUFQMUCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24N8OS/c1-14(2)34-21-9-8-17(11-19(21)31-32-34)24(35)29-15(3)16-6-5-7-18(10-16)25-30-22-23-20(28-13-33(23)4)12-27-26(22)36-25/h5-15H,1-4H3,(H,29,35)/t15-/m0/s1.

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

N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 69311046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).