2-[6-[3,5-dimethyl-1-(3-methylbutyl)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

C26H33N5O2S — CID 67188143

IUPAC2-[6-[3,5-dimethyl-1-(3-methylbutyl)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
SMILESCc1nn(CCC(C)C)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIInChI=1S/C26H33N5O2S/c1-15(2)9-10-31-17(4)22(16(3)29-31)18-7-8-21-20(13-18)30(11-12-33-21)25-27-19-14-26(5,6)28-24(32)23(19)34-25/h7-8,13,15H,9-12,14H2,1-6H3,(H,28,32)
InChIKeyUDVGVUFMSHSQLX-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.26
Rot. Bonds5

About 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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-[3,5-dimethyl-1-(3-methylbutyl)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 67188143) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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 Name2-[6-[3,5-dimethyl-1-(3-methylbutyl)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 CID67188143
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[6-[3,5-dimethyl-1-(3-methylbutyl)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
SMILESCc1nn(CCC(C)C)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIInChI=1S/C26H33N5O2S/c1-15(2)9-10-31-17(4)22(16(3)29-31)18-7-8-21-20(13-18)30(11-12-33-21)25-27-19-14-26(5,6)28-24(32)23(19)34-25/h7-8,13,15H,9-12,14H2,1-6H3,(H,28,32)
InChIKeyUDVGVUFMSHSQLX-UHFFFAOYSA-N
XLogP5.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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 with MolForge

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Related Compounds

2-[4-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3,5-dimethylpyrazol-1-yl]acetamide
CID 67186570
6,6-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44593631
2-[6-[6-(2-hydroxyethylamino)pyridazin-3-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 24855856
6,6-dimethyl-2-[6-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44580274
6,6-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 58441778
2-(6-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44577917
6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67189411
2-[6-(1-benzylpyrazol-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 44580722
2-[6-(4-fluoroanilino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67184965
2-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67185888
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
(1R,4S)-5-[4-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 58491845

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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-[3,5-dimethyl-1-(3-methylbutyl)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 67188143) is 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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-[3,5-dimethyl-1-(3-methylbutyl)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-[3,5-dimethyl-1-(3-methylbutyl)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 Cc1nn(CCC(C)C)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2.
What is the InChIKey of 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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 UDVGVUFMSHSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-15(2)9-10-31-17(4)22(16(3)29-31)18-7-8-21-20(13-18)30(11-12-33-21)25-27-19-14-26(5,6)28-24(32)23(19)34-25/h7-8,13,15H,9-12,14H2,1-6H3,(H,28,32).
What are the key properties of 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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-[3,5-dimethyl-1-(3-methylbutyl)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 479.65 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,5-dimethyl-1-(3-methylbutyl)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 67188143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).