N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide

C46H42N6O10S2 — CID 159172251

IUPACN-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC.COc1cc(C(=O)Nc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC
InChIInChI=1S/2C23H21N3O5S/c2*1-29-18-9-14(10-19(30-2)21(18)31-3)22(28)25-16-7-13(12-27)6-15(8-16)23-26-17-4-5-24-11-20(17)32-23/h2*4-11,27H,12H2,1-3H3,(H,25,28)
InChIKeyKLVLCAWDOHOIND-UHFFFAOYSA-N
MW903.01 g/mol
LogP8.26
Rot. Bonds14

About N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide

N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 159172251) has the molecular formula C46H42N6O10S2 and a molecular weight of 903.01 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
PubChem CID159172251
Molecular FormulaC46H42N6O10S2
Molecular Weight903.01 g/mol
Exact Mass902.24
IUPAC NameN-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC.COc1cc(C(=O)Nc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC
InChIInChI=1S/2C23H21N3O5S/c2*1-29-18-9-14(10-19(30-2)21(18)31-3)22(28)25-16-7-13(12-27)6-15(8-16)23-26-17-4-5-24-11-20(17)32-23/h2*4-11,27H,12H2,1-3H3,(H,25,28)
InChIKeyKLVLCAWDOHOIND-UHFFFAOYSA-N
XLogP8.26
TPSA205.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.01
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide (CID 159172251) is N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC.COc1cc(C(=O)Nc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(OC)c1OC.
What is the InChIKey of N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KLVLCAWDOHOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O5S/c2*1-29-18-9-14(10-19(30-2)21(18)31-3)22(28)25-16-7-13(12-27)6-15(8-16)23-26-17-4-5-24-11-20(17)32-23/h2*4-11,27H,12H2,1-3H3,(H,25,28).
What are the key properties of N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide?
N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 903.01 g/mol, XLogP of 8.26, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 159172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).