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

C15H15ClN4O3S2 — CID 5070790

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
InChIInChI=1S/C15H15ClN4O3S2/c1-23-11-5-4-9(16)7-10(11)17-13(22)8-24-15-19-20-6-2-3-12(21)18-14(20)25-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22)
InChIKeyFBJYXMQJIKNTJV-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.02
Rot. Bonds4

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

N-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 5070790) has the molecular formula C15H15ClN4O3S2 and a molecular weight of 398.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID5070790
Molecular FormulaC15H15ClN4O3S2
Molecular Weight398.90 g/mol
Exact Mass398.03
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
InChIInChI=1S/C15H15ClN4O3S2/c1-23-11-5-4-9(16)7-10(11)17-13(22)8-24-15-19-20-6-2-3-12(21)18-14(20)25-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22)
InChIKeyFBJYXMQJIKNTJV-UHFFFAOYSA-N
XLogP3.02
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 4384144
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CID 135519493
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CID 658966
N-(2-Ethoxyphenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054034
N-(5-chloro-2-methoxyphenyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4197620
2-{[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}-N-(3-methoxypropyl)acetamide
CID 135442400
N-(sec-butyl)-2-{[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetamide
CID 135481950
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 135492025

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 5070790) is N-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is FBJYXMQJIKNTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S2/c1-23-11-5-4-9(16)7-10(11)17-13(22)8-24-15-19-20-6-2-3-12(21)18-14(20)25-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-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 398.90 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-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 5070790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).