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

C17H19ClN2O4S — CID 30797850

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H19ClN2O4S/c1-10-12(11(2)24-20-10)8-25-9-17(21)19-14-7-16-15(6-13(14)18)22-4-3-5-23-16/h6-7H,3-5,8-9H2,1-2H3,(H,19,21)
InChIKeyGJPWBGNSPRJKIT-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.98
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]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 30797850) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 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]acetamide.

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]acetamide
PubChem CID30797850
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H19ClN2O4S/c1-10-12(11(2)24-20-10)8-25-9-17(21)19-14-7-16-15(6-13(14)18)22-4-3-5-23-16/h6-7H,3-5,8-9H2,1-2H3,(H,19,21)
InChIKeyGJPWBGNSPRJKIT-UHFFFAOYSA-N
XLogP3.98
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.98
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]acetamide
CID 55735552
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-(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-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18168523
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 51278824
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18081333
(2R)-2-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 34274678
N-(3-chloro-2-methylphenyl)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 18115602
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 78862474
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30729564
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 55359522

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]acetamide?
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]acetamide (CID 30797850) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
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]acetamide?
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]acetamide is Cc1noc(C)c1CSCC(=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]acetamide?
The InChIKey is GJPWBGNSPRJKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-10-12(11(2)24-20-10)8-25-9-17(21)19-14-7-16-15(6-13(14)18)22-4-3-5-23-16/h6-7H,3-5,8-9H2,1-2H3,(H,19,21).
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]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 382.87 g/mol, XLogP of 3.98, 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]acetamide is sourced from PubChem (CID 30797850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).