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

C16H18N4O3S2 — CID 2054034

IUPACN-(2-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
InChIInChI=1S/C16H18N4O3S2/c1-2-23-12-7-4-3-6-11(12)17-14(22)10-24-16-19-20-9-5-8-13(21)18-15(20)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,22)
InChIKeyAFNRTWZCYLDOJO-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.75
Rot. Bonds5

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

N-(2-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 2054034) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-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-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID2054034
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC NameN-(2-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
InChIInChI=1S/C16H18N4O3S2/c1-2-23-12-7-4-3-6-11(12)17-14(22)10-24-16-19-20-9-5-8-13(21)18-15(20)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,22)
InChIKeyAFNRTWZCYLDOJO-UHFFFAOYSA-N
XLogP2.75
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-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-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 2054034) is N-(2-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is AFNRTWZCYLDOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-2-23-12-7-4-3-6-11(12)17-14(22)10-24-16-19-20-9-5-8-13(21)18-15(20)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,22).
What are the key properties of N-(2-ethoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(2-ethoxyphenyl)-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 378.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-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 2054034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).