N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

C22H22N2O6S — CID 2329160

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O6S/c1-12-19(8-13-5-6-15-16(7-13)30-11-29-15)31-22(23-12)24-21(25)14-9-17(26-2)20(28-4)18(10-14)27-3/h5-7,9-10H,8,11H2,1-4H3,(H,23,24,25)
InChIKeyJAUWURZCRYTUQJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.05
Rot. Bonds7

About N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 2329160) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID2329160
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O6S/c1-12-19(8-13-5-6-15-16(7-13)30-11-29-15)31-22(23-12)24-21(25)14-9-17(26-2)20(28-4)18(10-14)27-3/h5-7,9-10H,8,11H2,1-4H3,(H,23,24,25)
InChIKeyJAUWURZCRYTUQJ-UHFFFAOYSA-N
XLogP4.05
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673339
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
2-[(3,4-dimethoxybenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 897375
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2,4-dimethoxybenzamide
CID 5110663
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 737692
Ethyl {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 784187
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 2166356
(4-Amino-2-anilino-1,3-thiazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 20590560
[2-(4-Fluoroanilino)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53340984
(2-(Phenylamino)thiazol-4-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53361717
[2-(4-Methylanilino)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53364341
(2-(p-Tolylamino)thiazol-4-yl)(3,4,5-trimethoxyphenyl)methanone hydrochloride
CID 53364343

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 2329160) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is JAUWURZCRYTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-12-19(8-13-5-6-15-16(7-13)30-11-29-15)31-22(23-12)24-21(25)14-9-17(26-2)20(28-4)18(10-14)27-3/h5-7,9-10H,8,11H2,1-4H3,(H,23,24,25).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 442.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2329160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).