N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H18Cl2N2O4S — CID 52540419

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C21H18Cl2N2O4S/c1-12-20(30-19(24-12)11-29-14-5-3-13(22)4-6-14)21(26)25-16-10-18-17(9-15(16)23)27-7-2-8-28-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,25,26)
InChIKeyRSIJCOMNUBZDDL-UHFFFAOYSA-N
MW465.36 g/mol
LogP5.75
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 52540419) has the molecular formula C21H18Cl2N2O4S and a molecular weight of 465.36 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID52540419
Molecular FormulaC21H18Cl2N2O4S
Molecular Weight465.36 g/mol
Exact Mass464.04
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C21H18Cl2N2O4S/c1-12-20(30-19(24-12)11-29-14-5-3-13(22)4-6-14)21(26)25-16-10-18-17(9-15(16)23)27-7-2-8-28-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,25,26)
InChIKeyRSIJCOMNUBZDDL-UHFFFAOYSA-N
XLogP5.75
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 52540419) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is RSIJCOMNUBZDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S/c1-12-20(30-19(24-12)11-29-14-5-3-13(22)4-6-14)21(26)25-16-10-18-17(9-15(16)23)27-7-2-8-28-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,25,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 465.36 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 52540419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).