1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide

C23H19N5O3S2 — CID 25011895

About 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide

1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide (PubChem CID 25011895) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide
• PubChem CID: 25011895
• Molecular Formula: C23H19N5O3S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.09
• IUPAC Name: 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide
• SMILES: Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cncs5)cc4c(=O)c3c2)cn1
• InChI: InChI=1S/C23H19N5O3S2/c1-28-12-18(9-26-28)17-7-21-22(25-8-17)5-4-16-3-2-15(6-20(16)23(21)29)13-33(30,31)27-11-19-10-24-14-32-19/h2-10,12,14,27H,11,13H2,1H3
• InChIKey: YQZFSQBMASEBOO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide?

The IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide (CID 25011895) is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide.

What is the SMILES notation for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide?

The canonical SMILES for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide is Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cncs5)cc4c(=O)c3c2)cn1.

What is the InChIKey of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide?

The InChIKey is YQZFSQBMASEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-28-12-18(9-26-28)17-7-21-22(25-8-17)5-4-16-3-2-15(6-20(16)23(21)29)13-33(30,31)27-11-19-10-24-14-32-19/h2-10,12,14,27H,11,13H2,1H3.

What are the key properties of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide?

1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide has a molecular weight of 477.57 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide is sourced from PubChem (CID 25011895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).