N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C24H26N2O5S — CID 42837362

IUPACN-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3
InChIKeyCXYVYIBATAZISJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.76
Rot. Bonds9

About N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 42837362) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID42837362
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC NameN-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3
InChIKeyCXYVYIBATAZISJ-UHFFFAOYSA-N
XLogP4.76
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 42837362) is N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CXYVYIBATAZISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16(2)11-26(24(27)17-4-9-21-22(10-17)31-15-30-21)12-18-14-32-23(25-18)13-29-20-7-5-19(28-3)6-8-20/h4-10,14,16H,11-13,15H2,1-3H3.
What are the key properties of N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42837362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).