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

C40H42N8O4S2 — CID 158169462

IUPAC3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCN(C)Cc1cc(N)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Nc2cc(CN(C)C)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC
InChIInChI=1S/C25H26N4O4S.C15H16N4S/c1-29(2)14-15-8-17(25-28-19-6-7-26-13-22(19)34-25)10-18(9-15)27-24(30)16-11-20(31-3)23(33-5)21(12-16)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/h6-13H,14H2,1-5H3,(H,27,30);3-8H,9,16H2,1-2H3
InChIKeyFXGQVLWJTDZSJT-UHFFFAOYSA-N
MW762.96 g/mol
LogP7.70
Rot. Bonds11

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

3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 158169462) has the molecular formula C40H42N8O4S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
PubChem CID158169462
Molecular FormulaC40H42N8O4S2
Molecular Weight762.96 g/mol
Exact Mass762.28
IUPAC Name3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCN(C)Cc1cc(N)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Nc2cc(CN(C)C)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC
InChIInChI=1S/C25H26N4O4S.C15H16N4S/c1-29(2)14-15-8-17(25-28-19-6-7-26-13-22(19)34-25)10-18(9-15)27-24(30)16-11-20(31-3)23(33-5)21(12-16)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/h6-13H,14H2,1-5H3,(H,27,30);3-8H,9,16H2,1-2H3
InChIKeyFXGQVLWJTDZSJT-UHFFFAOYSA-N
XLogP7.70
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 57.70
H-Bond Donors ≤ 52
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;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide (CID 158169462) is 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide is CN(C)Cc1cc(N)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Nc2cc(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;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FXGQVLWJTDZSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S.C15H16N4S/c1-29(2)14-15-8-17(25-28-19-6-7-26-13-22(19)34-25)10-18(9-15)27-24(30)16-11-20(31-3)23(33-5)21(12-16)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/h6-13H,14H2,1-5H3,(H,27,30);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;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 762.96 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 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;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 158169462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).