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

C20H18ClN3O4S — CID 34278772

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2cc3c(cc2Cl)OCCCO3)no1
InChIInChI=1S/C20H18ClN3O4S/c1-12-22-19(24-28-12)11-29-18-6-3-2-5-13(18)20(25)23-15-10-17-16(9-14(15)21)26-7-4-8-27-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,23,25)
InChIKeyXSQPUKAUSPEXGR-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.74
Rot. Bonds5

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (PubChem CID 34278772) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
PubChem CID34278772
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2cc3c(cc2Cl)OCCCO3)no1
InChIInChI=1S/C20H18ClN3O4S/c1-12-22-19(24-28-12)11-29-18-6-3-2-5-13(18)20(25)23-15-10-17-16(9-14(15)21)26-7-4-8-27-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,23,25)
InChIKeyXSQPUKAUSPEXGR-UHFFFAOYSA-N
XLogP4.74
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36653747
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetamide
CID 55735552
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55543515
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 71943116
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55530532
N-(4-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46530867
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 37095800
methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 33027111
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 42941717
N-[(4-chlorophenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36701837
N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46549403

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of 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) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)Nc2cc3c(cc2Cl)OCCCO3)no1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is XSQPUKAUSPEXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-12-22-19(24-28-12)11-29-18-6-3-2-5-13(18)20(25)23-15-10-17-16(9-14(15)21)26-7-4-8-27-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,23,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 431.90 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 34278772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).