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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide

C28H22N6O4S — CID 25012394

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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cc(-c6ccccn6)no5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C28H22N6O4S/c1-34-16-21(14-31-34)20-11-24-25(30-13-20)8-7-19-6-5-18(10-23(19)28(24)35)17-39(36,37)32-15-22-12-27(33-38-22)26-4-2-3-9-29-26/h2-14,16,32H,15,17H2,1H3
InChIKeyFCWPOAUNUMOVNY-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.82
Rot. Bonds7

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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide (PubChem CID 25012394) has the molecular formula C28H22N6O4S and a molecular weight of 538.59 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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide
PubChem CID25012394
Molecular FormulaC28H22N6O4S
Molecular Weight538.59 g/mol
Exact Mass538.14
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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cc(-c6ccccn6)no5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C28H22N6O4S/c1-34-16-21(14-31-34)20-11-24-25(30-13-20)8-7-19-6-5-18(10-23(19)28(24)35)17-39(36,37)32-15-22-12-27(33-38-22)26-4-2-3-9-29-26/h2-14,16,32H,15,17H2,1H3
InChIKeyFCWPOAUNUMOVNY-UHFFFAOYSA-N
XLogP3.82
TPSA132.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide (CID 25012394) 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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide is Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cc(-c6ccccn6)no5)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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide?
The InChIKey is FCWPOAUNUMOVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O4S/c1-34-16-21(14-31-34)20-11-24-25(30-13-20)8-7-19-6-5-18(10-23(19)28(24)35)17-39(36,37)32-15-22-12-27(33-38-22)26-4-2-3-9-29-26/h2-14,16,32H,15,17H2,1H3.
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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide has a molecular weight of 538.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide is sourced from PubChem (CID 25012394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).