N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide

C20H18N2O4S — CID 9453652

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C20H18N2O4S/c23-20(22-15-4-7-18-19(10-15)25-9-1-8-24-18)14-2-5-17(6-3-14)26-11-16-12-27-13-21-16/h2-7,10,12-13H,1,8-9,11H2,(H,22,23)
InChIKeyMLTGTULDQNHOIY-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.14
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 9453652) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID9453652
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C20H18N2O4S/c23-20(22-15-4-7-18-19(10-15)25-9-1-8-24-18)14-2-5-17(6-3-14)26-11-16-12-27-13-21-16/h2-7,10,12-13H,1,8-9,11H2,(H,22,23)
InChIKeyMLTGTULDQNHOIY-UHFFFAOYSA-N
XLogP4.14
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-thiazol-4-ylmethoxy)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]benzamide
CID 86878089
N-cyclohexyl-4-[[4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]benzamide
CID 86834806
N-(4-bromo-3-methylphenyl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 8926941
N-(9H-fluoren-2-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 24514926
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39969204
3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide
CID 86953978
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19499191
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide (CID 9453652) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OCc2cscn2)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is MLTGTULDQNHOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-20(22-15-4-7-18-19(10-15)25-9-1-8-24-18)14-2-5-17(6-3-14)26-11-16-12-27-13-21-16/h2-7,10,12-13H,1,8-9,11H2,(H,22,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 382.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 9453652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).