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

C20H17ClN2O4S — CID 9192774

IUPAC6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-25-14-5-3-12(4-6-14)16-11-28-20(22-16)23-19(24)13-9-15(21)18-17(10-13)26-7-2-8-27-18/h3-6,9-11H,2,7-8H2,1H3,(H,22,23,24)
InChIKeyRPVJPJUTOOMWJK-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.89
Rot. Bonds4

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

6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 9192774) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID9192774
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-25-14-5-3-12(4-6-14)16-11-28-20(22-16)23-19(24)13-9-15(21)18-17(10-13)26-7-2-8-27-18/h3-6,9-11H,2,7-8H2,1H3,(H,22,23,24)
InChIKeyRPVJPJUTOOMWJK-UHFFFAOYSA-N
XLogP4.89
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55722986
6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 136558746
8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
CID 57484997
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 24568480
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 7603429
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 2127477
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 17417571
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5219831
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 4009017

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 9192774) is 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1ccc(-c2csc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)n2)cc1.
What is the InChIKey of 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is RPVJPJUTOOMWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-25-14-5-3-12(4-6-14)16-11-28-20(22-16)23-19(24)13-9-15(21)18-17(10-13)26-7-2-8-27-18/h3-6,9-11H,2,7-8H2,1H3,(H,22,23,24).
What are the key properties of 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 9192774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).