6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C14H13ClN2O4S — CID 136558746

IUPAC6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1nscc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H13ClN2O4S/c1-19-14-10(7-22-17-14)16-13(18)8-5-9(15)12-11(6-8)20-3-2-4-21-12/h5-7H,2-4H2,1H3,(H,16,18)
InChIKeyCXJBCTUMFSRHGT-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.22
Rot. Bonds3

About 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 136558746) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID136558746
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1nscc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H13ClN2O4S/c1-19-14-10(7-22-17-14)16-13(18)8-5-9(15)12-11(6-8)20-3-2-4-21-12/h5-7H,2-4H2,1H3,(H,16,18)
InChIKeyCXJBCTUMFSRHGT-UHFFFAOYSA-N
XLogP3.22
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-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

6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192774
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
5-chloro-N-(2-methoxy-5-sulfamoylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55471495
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 136558746) is 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1nscc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is CXJBCTUMFSRHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-19-14-10(7-22-17-14)16-13(18)8-5-9(15)12-11(6-8)20-3-2-4-21-12/h5-7H,2-4H2,1H3,(H,16,18).
What are the key properties of 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 340.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 136558746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).