N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C22H22N2O5S — CID 27160888

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCCCO4)s2)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-13-20(30-22(23-13)14-5-7-16(26-2)18(11-14)27-3)21(25)24-15-6-8-17-19(12-15)29-10-4-9-28-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyOXCOORFOMOOGRV-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.55
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 27160888) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID27160888
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCCCO4)s2)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-13-20(30-22(23-13)14-5-7-16(26-2)18(11-14)27-3)21(25)24-15-6-8-17-19(12-15)29-10-4-9-28-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyOXCOORFOMOOGRV-UHFFFAOYSA-N
XLogP4.55
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24666779
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55907732
N-(5-acetamido-2-fluorophenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55551115
2-(3,4-dimethoxyphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42490383
methyl 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]thiophene-2-carboxylate
CID 24509331
N-(4-chloro-2-methylphenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 26688807
N-(2,6-difluorophenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 134044579
N-(1,3-benzodioxol-5-yl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 71940524
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
CID 18280439
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55669716
2-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35534478
2-(3,4-dimethoxyphenyl)-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 24655008

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 27160888) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCCCO4)s2)cc1OC.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OXCOORFOMOOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-13-20(30-22(23-13)14-5-7-16(26-2)18(11-14)27-3)21(25)24-15-6-8-17-19(12-15)29-10-4-9-28-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 27160888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).