6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C30H37N5O3S — CID 58441732

About 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 58441732) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
• PubChem CID: 58441732
• Molecular Formula: C30H37N5O3S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.26
• IUPAC Name: 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
• SMILES: C=C(C(=O)CCCCCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1)C(C)C
• InChI: InChI=1S/C30H37N5O3S/c1-19(2)20(3)25(36)9-7-6-8-12-34-18-22(17-31-34)21-10-11-26-24(15-21)35(13-14-38-26)29-32-23-16-30(4,5)33-28(37)27(23)39-29/h10-11,15,17-19H,3,6-9,12-14,16H2,1-2,4-5H3,(H,33,37)
• InChIKey: ABDYXUAGQZTNNW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	5.94
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 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The IUPAC name of 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 58441732) is 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

What is the SMILES notation for 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The canonical SMILES for 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is C=C(C(=O)CCCCCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1)C(C)C.

What is the InChIKey of 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The InChIKey is ABDYXUAGQZTNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-19(2)20(3)25(36)9-7-6-8-12-34-18-22(17-31-34)21-10-11-26-24(15-21)35(13-14-38-26)29-32-23-16-30(4,5)33-28(37)27(23)39-29/h10-11,15,17-19H,3,6-9,12-14,16H2,1-2,4-5H3,(H,33,37).

What are the key properties of 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 547.73 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 58441732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).