[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C28H32N4O3S — CID 123249872

IUPAC[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOC1CCN(Cc2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3SC4)c2)CC1
InChIInChI=1S/C28H32N4O3S/c1-34-22-9-11-30(12-10-22)18-20-5-4-6-21(17-20)32-27-23-7-2-3-8-25(23)36-19-24(27)26(29-32)28(33)31-13-15-35-16-14-31/h2-8,17,22H,9-16,18-19H2,1H3
InChIKeyWNCOLIWAKGGFFF-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.23
Rot. Bonds5

About [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 123249872) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID123249872
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOC1CCN(Cc2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3SC4)c2)CC1
InChIInChI=1S/C28H32N4O3S/c1-34-22-9-11-30(12-10-22)18-20-5-4-6-21(17-20)32-27-23-7-2-3-8-25(23)36-19-24(27)26(29-32)28(33)31-13-15-35-16-14-31/h2-8,17,22H,9-16,18-19H2,1H3
InChIKeyWNCOLIWAKGGFFF-UHFFFAOYSA-N
XLogP4.23
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123803758
[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
CID 123156332
morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545746
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid
CID 118213470
N,N-dimethyl-3-(morpholine-4-carbonyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-8-carboxamide
CID 123642920
(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 123909958
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
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545716
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 123249872) is [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COC1CCN(Cc2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3SC4)c2)CC1.
What is the InChIKey of [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is WNCOLIWAKGGFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-34-22-9-11-30(12-10-22)18-20-5-4-6-21(17-20)32-27-23-7-2-3-8-25(23)36-19-24(27)26(29-32)28(33)31-13-15-35-16-14-31/h2-8,17,22H,9-16,18-19H2,1H3.
What are the key properties of [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 504.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 123249872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).