2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C29H34N4O3S — CID 67189214

IUPAC2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOc1cc2c(cc1-c1cccc(CN3CCCCC3)c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIInChI=1S/C29H34N4O3S/c1-29(2)17-22-26(27(34)31-29)37-28(30-22)33-12-13-36-25-16-24(35-3)21(15-23(25)33)20-9-7-8-19(14-20)18-32-10-5-4-6-11-32/h7-9,14-16H,4-6,10-13,17-18H2,1-3H3,(H,31,34)
InChIKeyOLXWEEOCGPVWJU-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.40
Rot. Bonds5

About 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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 67189214) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID67189214
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOc1cc2c(cc1-c1cccc(CN3CCCCC3)c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIInChI=1S/C29H34N4O3S/c1-29(2)17-22-26(27(34)31-29)37-28(30-22)33-12-13-36-25-16-24(35-3)21(15-23(25)33)20-9-7-8-19(14-20)18-32-10-5-4-6-11-32/h7-9,14-16H,4-6,10-13,17-18H2,1-3H3,(H,31,34)
InChIKeyOLXWEEOCGPVWJU-UHFFFAOYSA-N
XLogP5.40
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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

6,6-dimethyl-2-[7-[methyl(2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67186594
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
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
6,6-dimethyl-2-[7-[methyl-(1-methylpyrrolidin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67186645
6,6-dimethyl-2-[6-(4-pyridin-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67187561
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
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-[(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-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66648281
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
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
7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66648556

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 67189214) is 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is COc1cc2c(cc1-c1cccc(CN3CCCCC3)c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2.
What is the InChIKey of 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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 OLXWEEOCGPVWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-29(2)17-22-26(27(34)31-29)37-28(30-22)33-12-13-36-25-16-24(35-3)21(15-23(25)33)20-9-7-8-19(14-20)18-32-10-5-4-6-11-32/h7-9,14-16H,4-6,10-13,17-18H2,1-3H3,(H,31,34).
What are the key properties of 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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 518.68 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-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 67189214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).