3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide

C28H29N5O4S — CID 162514264

IUPAC3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
SMILESCc1cccc2c1S(=O)(=O)Cc1c(-c3ncc4n3CCOC4)nn(-c3ccc(CN4CCOCC4)cc3)c1-2
InChIInChI=1S/C28H29N5O4S/c1-19-3-2-4-23-26-24(18-38(34,35)27(19)23)25(28-29-15-22-17-37-14-11-32(22)28)30-33(26)21-7-5-20(6-8-21)16-31-9-12-36-13-10-31/h2-8,15H,9-14,16-18H2,1H3
InChIKeyFTLUDCGWMXFLFO-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.36
Rot. Bonds4

About 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide

3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide (PubChem CID 162514264) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
PubChem CID162514264
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
SMILESCc1cccc2c1S(=O)(=O)Cc1c(-c3ncc4n3CCOC4)nn(-c3ccc(CN4CCOCC4)cc3)c1-2
InChIInChI=1S/C28H29N5O4S/c1-19-3-2-4-23-26-24(18-38(34,35)27(19)23)25(28-29-15-22-17-37-14-11-32(22)28)30-33(26)21-7-5-20(6-8-21)16-31-9-12-36-13-10-31/h2-8,15H,9-14,16-18H2,1H3
InChIKeyFTLUDCGWMXFLFO-UHFFFAOYSA-N
XLogP3.36
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide with MolForge

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Related Compounds

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone
CID 168854601
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90333927
6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
CID 175870493
6-fluoro-1-[4-[[(3R)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
CID 175870487
[1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-6-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
CID 166936270
[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid
CID 122526784
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol
CID 122545790
[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580595
morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545716
[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 122526842
6-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
CID 108773215

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide (CID 162514264) is 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide is Cc1cccc2c1S(=O)(=O)Cc1c(-c3ncc4n3CCOC4)nn(-c3ccc(CN4CCOCC4)cc3)c1-2.
What is the InChIKey of 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is FTLUDCGWMXFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-19-3-2-4-23-26-24(18-38(34,35)27(19)23)25(28-29-15-22-17-37-14-11-32(22)28)30-33(26)21-7-5-20(6-8-21)16-31-9-12-36-13-10-31/h2-8,15H,9-14,16-18H2,1H3.
What are the key properties of 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 531.64 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 162514264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).