2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide

C21H20ClN3O5S2 — CID 24568480

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C21H20ClN3O5S2/c1-32(27,28)25-15-5-3-14(4-6-15)17-12-31-21(23-17)24-19(26)11-13-9-16(22)20-18(10-13)29-7-2-8-30-20/h3-6,9-10,12,25H,2,7-8,11H2,1H3,(H,23,24,26)
InChIKeyWUOANVIRUVQIOY-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.18
Rot. Bonds6

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 24568480) has the molecular formula C21H20ClN3O5S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID24568480
Molecular FormulaC21H20ClN3O5S2
Molecular Weight493.99 g/mol
Exact Mass493.05
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C21H20ClN3O5S2/c1-32(27,28)25-15-5-3-14(4-6-15)17-12-31-21(23-17)24-19(26)11-13-9-16(22)20-18(10-13)29-7-2-8-30-20/h3-6,9-10,12,25H,2,7-8,11H2,1H3,(H,23,24,26)
InChIKeyWUOANVIRUVQIOY-UHFFFAOYSA-N
XLogP4.18
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 24568469
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 24568361
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 27286699
6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192774
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 52900330
2-(4-ethoxyphenyl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 24568286
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
2-[(1S)-cyclopent-2-en-1-yl]-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 25325724
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 16574663

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 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) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide is CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)n2)cc1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is WUOANVIRUVQIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S2/c1-32(27,28)25-15-5-3-14(4-6-15)17-12-31-21(23-17)24-19(26)11-13-9-16(22)20-18(10-13)29-7-2-8-30-20/h3-6,9-10,12,25H,2,7-8,11H2,1H3,(H,23,24,26).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 493.99 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24568480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).