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

C23H31N5O2S — CID 67186594

IUPAC6,6-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
SMILESCN(CCN1CCCC1)c1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIInChI=1S/C23H31N5O2S/c1-23(2)15-17-20(21(29)25-23)31-22(24-17)28-12-13-30-19-14-16(6-7-18(19)28)26(3)10-11-27-8-4-5-9-27/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,25,29)
InChIKeyLQRMOMYYLRISMQ-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 67186594) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,6-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
PubChem CID67186594
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name6,6-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
SMILESCN(CCN1CCCC1)c1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIInChI=1S/C23H31N5O2S/c1-23(2)15-17-20(21(29)25-23)31-22(24-17)28-12-13-30-19-14-16(6-7-18(19)28)26(3)10-11-27-8-4-5-9-27/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,25,29)
InChIKeyLQRMOMYYLRISMQ-UHFFFAOYSA-N
XLogP3.27
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN1CCCC1)c1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is LQRMOMYYLRISMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-23(2)15-17-20(21(29)25-23)31-22(24-17)28-12-13-30-19-14-16(6-7-18(19)28)26(3)10-11-27-8-4-5-9-27/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 441.60 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67186594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).