N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C22H21ClN2O4S — CID 55460555

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H21ClN2O4S/c1-13-16(14(2)29-25-13)12-30-21-7-4-3-6-15(21)22(26)24-18-11-20-19(10-17(18)23)27-8-5-9-28-20/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,24,26)
InChIKeyBGUYGSGIGNRIQA-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.65
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55460555) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID55460555
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H21ClN2O4S/c1-13-16(14(2)29-25-13)12-30-21-7-4-3-6-15(21)22(26)24-18-11-20-19(10-17(18)23)27-8-5-9-28-20/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,24,26)
InChIKeyBGUYGSGIGNRIQA-UHFFFAOYSA-N
XLogP5.65
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 34278772
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 36653778
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30797850
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 71885669
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 47005068
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78829081
N-[4-(2-amino-2-oxoethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 31861495
(2R)-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]oxolane-2-carbohydrazide
CID 39480889

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 55460555) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is BGUYGSGIGNRIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-13-16(14(2)29-25-13)12-30-21-7-4-3-6-15(21)22(26)24-18-11-20-19(10-17(18)23)27-8-5-9-28-20/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,24,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 444.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55460555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).