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

C18H22N4O4S2 — CID 5056283

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1OC
InChIInChI=1S/C18H22N4O4S2/c1-25-13-6-5-12(10-14(13)26-2)7-8-19-16(24)11-27-18-21-22-9-3-4-15(23)20-17(22)28-18/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,19,24)
InChIKeyBHHAUOYMIWOEFH-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.09
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 5056283) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID5056283
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1OC
InChIInChI=1S/C18H22N4O4S2/c1-25-13-6-5-12(10-14(13)26-2)7-8-19-16(24)11-27-18-21-22-9-3-4-15(23)20-17(22)28-18/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,19,24)
InChIKeyBHHAUOYMIWOEFH-UHFFFAOYSA-N
XLogP2.09
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N1-(1,3-thiazolan-2-yliden)-2-(3,4-dimethoxyphenyl)ethan-1-amine
CID 2731061
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isobutyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650634
2-(2-Amino-6-hydroxy-pyrimidin-4-ylsulfanyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
CID 651881
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2566851
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 3240941
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259030
N-homoveratryl-2-[(4-keto-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio]acetamide
CID 16807621
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135454519
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135499006
2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)-N-(3,4-dimethoxyphenethyl)acetamide
CID 2181028

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 5056283) is N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is BHHAUOYMIWOEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-25-13-6-5-12(10-14(13)26-2)7-8-19-16(24)11-27-18-21-22-9-3-4-15(23)20-17(22)28-18/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,19,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-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 422.53 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-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 5056283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).