[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone

C23H24N4O2S — CID 172583332

IUPAC[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
SMILESCO[C@H]1CCCN(C(=O)c2sc3cc(-c4cnc5nn(C)cc5c4)ccc3c2C)C1
InChIInChI=1S/C23H24N4O2S/c1-14-19-7-6-15(16-9-17-12-26(2)25-22(17)24-11-16)10-20(19)30-21(14)23(28)27-8-4-5-18(13-27)29-3/h6-7,9-12,18H,4-5,8,13H2,1-3H3/t18-/m0/s1
InChIKeyDRPPAPQFYXQFBX-SFHVURJKSA-N
MW420.54 g/mol
LogP4.41
Rot. Bonds3

About [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone

[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone (PubChem CID 172583332) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
PubChem CID172583332
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
SMILESCO[C@H]1CCCN(C(=O)c2sc3cc(-c4cnc5nn(C)cc5c4)ccc3c2C)C1
InChIInChI=1S/C23H24N4O2S/c1-14-19-7-6-15(16-9-17-12-26(2)25-22(17)24-11-16)10-20(19)30-21(14)23(28)27-8-4-5-18(13-27)29-3/h6-7,9-12,18H,4-5,8,13H2,1-3H3/t18-/m0/s1
InChIKeyDRPPAPQFYXQFBX-SFHVURJKSA-N
XLogP4.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-5-methyl-1-benzothiophen-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 107932607
(3-amino-4-methylthieno[2,3-b]pyridin-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 102970996
[(3R)-3-methoxypiperidin-1-yl]-[3-[4-(5-methylpyrimidin-2-yl)phenyl]phenyl]methanone
CID 126440210
[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 172583403
[3-amino-5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 172583305
(4-chloro-6-methyl-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 103878889
(3-methoxypiperidin-1-yl)-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 136539554
(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542532
(2-amino-1,3-thiazol-4-yl)-(3-methoxypiperidin-1-yl)methanone
CID 102957562
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methoxypiperidin-1-yl)methanone
CID 102971716
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542521

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone (CID 172583332) is [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone is CO[C@H]1CCCN(C(=O)c2sc3cc(-c4cnc5nn(C)cc5c4)ccc3c2C)C1.
What is the InChIKey of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
The InChIKey is DRPPAPQFYXQFBX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14-19-7-6-15(16-9-17-12-26(2)25-22(17)24-11-16)10-20(19)30-21(14)23(28)27-8-4-5-18(13-27)29-3/h6-7,9-12,18H,4-5,8,13H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone?
[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone has a molecular weight of 420.54 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 172583332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).