N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C21H19N3O4S — CID 30275964

IUPACN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(25)22-16-6-3-14(4-7-16)17-12-29-21(23-17)24-20(26)15-5-8-18-19(11-15)28-10-2-9-27-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyGWEMGYIYCHVTHT-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.18
Rot. Bonds4

About N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 30275964) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID30275964
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(25)22-16-6-3-14(4-7-16)17-12-29-21(23-17)24-20(26)15-5-8-18-19(11-15)28-10-2-9-27-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyGWEMGYIYCHVTHT-UHFFFAOYSA-N
XLogP4.18
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-Trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173542
4-Methoxy-N-(4-phenyl-2-thiazolyl)benzamide
CID 668712
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 2090691
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 737692
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 1085315
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 2469116
3-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 5191473
N-(4-(pyridin-2-yl)thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 5199136
N-(5-benzyl-4-phenylthiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide
CID 11856514
2-amino-5-(2-methoxyphenoxy)-N-(4-methylthiazol-2-yl)benzamide
CID 23067415

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 30275964) is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCCO4)n2)cc1.
What is the InChIKey of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GWEMGYIYCHVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(25)22-16-6-3-14(4-7-16)17-12-29-21(23-17)24-20(26)15-5-8-18-19(11-15)28-10-2-9-27-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 30275964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).