2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C29H33N5O3S — CID 58441392

About 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 58441392) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
• PubChem CID: 58441392
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
• SMILES: CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(CCCCC(=O)/C=C/C6CC6)c5)cc43)sc2C(=O)N1
• InChI: InChI=1S/C29H33N5O3S/c1-29(2)16-23-26(27(36)32-29)38-28(31-23)34-13-14-37-25-11-9-20(15-24(25)34)21-17-30-33(18-21)12-4-3-5-22(35)10-8-19-6-7-19/h8-11,15,17-19H,3-7,12-14,16H2,1-2H3,(H,32,36)/b10-8+
• InChIKey: BJKMCDBXVHCJOY-CSKARUKUSA-N
• XLogP: 5.31
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The IUPAC name of 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 58441392) is 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

What is the SMILES notation for 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The canonical SMILES for 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(CCCCC(=O)/C=C/C6CC6)c5)cc43)sc2C(=O)N1.

What is the InChIKey of 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The InChIKey is BJKMCDBXVHCJOY-CSKARUKUSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-29(2)16-23-26(27(36)32-29)38-28(31-23)34-13-14-37-25-11-9-20(15-24(25)34)21-17-30-33(18-21)12-4-3-5-22(35)10-8-19-6-7-19/h8-11,15,17-19H,3-7,12-14,16H2,1-2H3,(H,32,36)/b10-8+.

What are the key properties of 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 531.68 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 58441392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).