3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone

C41H43N7O4S2 — CID 159023373

IUPAC3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCN(C)Cc1cc(N)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Cc2cc(CN(C)C)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4S.C15H16N4S/c1-29(2)15-17-8-16(9-19(10-17)26-28-20-6-7-27-14-24(20)34-26)11-21(30)18-12-22(31-3)25(33-5)23(13-18)32-4;1-19(2)9-10-5-11(7-12(16)6-10)15-18-13-3-4-17-8-14(13)20-15/h6-10,12-14H,11,15H2,1-5H3;3-8H,9,16H2,1-2H3
InChIKeyJTZFINGZSJSACM-UHFFFAOYSA-N
MW761.97 g/mol
LogP7.87
Rot. Bonds12

About 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone

3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 159023373) has the molecular formula C41H43N7O4S2 and a molecular weight of 761.97 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID159023373
Molecular FormulaC41H43N7O4S2
Molecular Weight761.97 g/mol
Exact Mass761.28
IUPAC Name3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCN(C)Cc1cc(N)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Cc2cc(CN(C)C)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4S.C15H16N4S/c1-29(2)15-17-8-16(9-19(10-17)26-28-20-6-7-27-14-24(20)34-26)11-21(30)18-12-22(31-3)25(33-5)23(13-18)32-4;1-19(2)9-10-5-11(7-12(16)6-10)15-18-13-3-4-17-8-14(13)20-15/h6-10,12-14H,11,15H2,1-5H3;3-8H,9,16H2,1-2H3
InChIKeyJTZFINGZSJSACM-UHFFFAOYSA-N
XLogP7.87
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.97
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone (CID 159023373) is 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone is CN(C)Cc1cc(N)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Cc2cc(CN(C)C)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is JTZFINGZSJSACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S.C15H16N4S/c1-29(2)15-17-8-16(9-19(10-17)26-28-20-6-7-27-14-24(20)34-26)11-21(30)18-12-22(31-3)25(33-5)23(13-18)32-4;1-19(2)9-10-5-11(7-12(16)6-10)15-18-13-3-4-17-8-14(13)20-15/h6-10,12-14H,11,15H2,1-5H3;3-8H,9,16H2,1-2H3.
What are the key properties of 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 761.97 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 159023373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).