N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

C16H18N4O4S2 — CID 2054032

IUPACN-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1
InChIInChI=1S/C16H18N4O4S2/c1-23-10-5-6-12(24-2)11(8-10)17-14(22)9-25-16-19-20-7-3-4-13(21)18-15(20)26-16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22)
InChIKeyVWYWJTVMOGDUCO-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.37
Rot. Bonds5

About N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 2054032) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID2054032
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1
InChIInChI=1S/C16H18N4O4S2/c1-23-10-5-6-12(24-2)11(8-10)17-14(22)9-25-16-19-20-7-3-4-13(21)18-15(20)26-16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22)
InChIKeyVWYWJTVMOGDUCO-UHFFFAOYSA-N
XLogP2.37
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 2054032) is N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is VWYWJTVMOGDUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-23-10-5-6-12(24-2)11(8-10)17-14(22)9-25-16-19-20-7-3-4-13(21)18-15(20)26-16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).