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-oxazol-2-ylmethyl)methanesulfonamide

C23H19N5O4S — CID 25012875

IUPAC1-[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-oxazol-2-ylmethyl)methanesulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ncco5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C23H19N5O4S/c1-28-13-18(11-26-28)17-9-20-21(25-10-17)5-4-16-3-2-15(8-19(16)23(20)29)14-33(30,31)27-12-22-24-6-7-32-22/h2-11,13,27H,12,14H2,1H3
InChIKeySPAUNWNKPCPFRW-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.76
Rot. Bonds6

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-oxazol-2-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-oxazol-2-ylmethyl)methanesulfonamide (PubChem CID 25012875) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 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-oxazol-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[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-oxazol-2-ylmethyl)methanesulfonamide
PubChem CID25012875
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name1-[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-oxazol-2-ylmethyl)methanesulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ncco5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C23H19N5O4S/c1-28-13-18(11-26-28)17-9-20-21(25-10-17)5-4-16-3-2-15(8-19(16)23(20)29)14-33(30,31)27-12-22-24-6-7-32-22/h2-11,13,27H,12,14H2,1H3
InChIKeySPAUNWNKPCPFRW-UHFFFAOYSA-N
XLogP2.76
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-oxazol-2-ylmethyl)methanesulfonamide with MolForge

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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-oxazol-2-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-oxazol-2-ylmethyl)methanesulfonamide (CID 25012875) 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-oxazol-2-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-oxazol-2-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-oxazol-2-ylmethyl)methanesulfonamide is Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ncco5)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-oxazol-2-ylmethyl)methanesulfonamide?
The InChIKey is SPAUNWNKPCPFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-28-13-18(11-26-28)17-9-20-21(25-10-17)5-4-16-3-2-15(8-19(16)23(20)29)14-33(30,31)27-12-22-24-6-7-32-22/h2-11,13,27H,12,14H2,1H3.
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-oxazol-2-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-oxazol-2-ylmethyl)methanesulfonamide has a molecular weight of 461.50 g/mol, XLogP of 2.76, 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-oxazol-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 25012875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).