[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

C29H29F3N4O5S — CID 166936270

IUPAC[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
SMILESO=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1C(F)(F)F)N1CCO[C@@H]2CC[C@@H]21
InChIInChI=1S/C29H29F3N4O5S/c30-29(31,32)22-3-1-2-20-26-21(17-42(38,39)27(20)22)25(28(37)35-12-15-41-24-9-8-23(24)35)33-36(26)19-6-4-18(5-7-19)16-34-10-13-40-14-11-34/h1-7,23-24H,8-17H2/t23-,24+/m0/s1
InChIKeyLMNWYTZIIYUREJ-BJKOFHAPSA-N
MW602.64 g/mol
LogP3.68
Rot. Bonds4

About [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

[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 (PubChem CID 166936270) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166936270
Molecular FormulaC29H29F3N4O5S
Molecular Weight602.64 g/mol
Exact Mass602.18
IUPAC Name[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
SMILESO=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1C(F)(F)F)N1CCO[C@@H]2CC[C@@H]21
InChIInChI=1S/C29H29F3N4O5S/c30-29(31,32)22-3-1-2-20-26-21(17-42(38,39)27(20)22)25(28(37)35-12-15-41-24-9-8-23(24)35)33-36(26)19-6-4-18(5-7-19)16-34-10-13-40-14-11-34/h1-7,23-24H,8-17H2/t23-,24+/m0/s1
InChIKeyLMNWYTZIIYUREJ-BJKOFHAPSA-N
XLogP3.68
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
CID 166936254
[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
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
[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 122526842
[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
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
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545716
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1C(F)(F)F)N1CCO[C@@H]2CC[C@@H]21.
What is the InChIKey of [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?
The InChIKey is LMNWYTZIIYUREJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c30-29(31,32)22-3-1-2-20-26-21(17-42(38,39)27(20)22)25(28(37)35-12-15-41-24-9-8-23(24)35)33-36(26)19-6-4-18(5-7-19)16-34-10-13-40-14-11-34/h1-7,23-24H,8-17H2/t23-,24+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 602.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166936270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).