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

C23H23ClN2O4S — CID 156702330

IUPACN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23ClN2O4S/c1-15(2)10-26(23(27)16-3-8-20-21(9-16)30-14-29-20)11-18-13-31-22(25-18)12-28-19-6-4-17(24)5-7-19/h3-9,13,15H,10-12,14H2,1-2H3
InChIKeyGAGHNGJPSARTCJ-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.40
Rot. Bonds8

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

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 156702330) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID156702330
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23ClN2O4S/c1-15(2)10-26(23(27)16-3-8-20-21(9-16)30-14-29-20)11-18-13-31-22(25-18)12-28-19-6-4-17(24)5-7-19/h3-9,13,15H,10-12,14H2,1-2H3
InChIKeyGAGHNGJPSARTCJ-UHFFFAOYSA-N
XLogP5.40
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 156702330) is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)CN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is GAGHNGJPSARTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-15(2)10-26(23(27)16-3-8-20-21(9-16)30-14-29-20)11-18-13-31-22(25-18)12-28-19-6-4-17(24)5-7-19/h3-9,13,15H,10-12,14H2,1-2H3.
What are the key properties of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 156702330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).