tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate

C25H31ClN4O6S — CID 66580869

IUPACtert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2cccc(Cl)c2S(=O)(=O)C3)C1
InChIInChI=1S/C25H31ClN4O6S/c1-25(2,3)36-24(32)29-9-5-6-16(14-29)30-21-17-7-4-8-19(26)22(17)37(33,34)15-18(21)20(27-30)23(31)28-10-12-35-13-11-28/h4,7-8,16H,5-6,9-15H2,1-3H3
InChIKeyLFKHLBLLTHGFBL-UHFFFAOYSA-N
MW551.07 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66580869) has the molecular formula C25H31ClN4O6S and a molecular weight of 551.07 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66580869
Molecular FormulaC25H31ClN4O6S
Molecular Weight551.07 g/mol
Exact Mass550.17
IUPAC Nametert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2cccc(Cl)c2S(=O)(=O)C3)C1
InChIInChI=1S/C25H31ClN4O6S/c1-25(2,3)36-24(32)29-9-5-6-16(14-29)30-21-17-7-4-8-19(26)22(17)37(33,34)15-18(21)20(27-30)23(31)28-10-12-35-13-11-28/h4,7-8,16H,5-6,9-15H2,1-3H3
InChIKeyLFKHLBLLTHGFBL-UHFFFAOYSA-N
XLogP3.54
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

[6-chloro-1-[(3S)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580679
[6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 77147856
tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
CID 66580814
[1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579006
[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52914958
[6-fluoro-1-[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580667
(6-methyl-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 66578915
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581207
[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580311
[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580506
morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 66580749
[5,5-dioxo-1-[(3S)-piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate (CID 66580869) is tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2cccc(Cl)c2S(=O)(=O)C3)C1.
What is the InChIKey of tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LFKHLBLLTHGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O6S/c1-25(2,3)36-24(32)29-9-5-6-16(14-29)30-21-17-7-4-8-19(26)22(17)37(33,34)15-18(21)20(27-30)23(31)28-10-12-35-13-11-28/h4,7-8,16H,5-6,9-15H2,1-3H3.
What are the key properties of tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 551.07 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66580869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).