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

C24H26N2O4S — CID 46009274

IUPACN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C24H26N2O4S/c1-16(2)11-26(24(27)18-6-9-21-22(10-18)30-15-29-21)12-19-14-31-23(25-19)13-28-20-7-4-17(3)5-8-20/h4-10,14,16H,11-13,15H2,1-3H3
InChIKeyUAPCMRKWPQQSKI-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.06
Rot. Bonds8

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

N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 46009274) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID46009274
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C24H26N2O4S/c1-16(2)11-26(24(27)18-6-9-21-22(10-18)30-15-29-21)12-19-14-31-23(25-19)13-28-20-7-4-17(3)5-8-20/h4-10,14,16H,11-13,15H2,1-3H3
InChIKeyUAPCMRKWPQQSKI-UHFFFAOYSA-N
XLogP5.06
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 46009274) is N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is UAPCMRKWPQQSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16(2)11-26(24(27)18-6-9-21-22(10-18)30-15-29-21)12-19-14-31-23(25-19)13-28-20-7-4-17(3)5-8-20/h4-10,14,16H,11-13,15H2,1-3H3.
What are the key properties of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46009274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).