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

C15H15ClN4O2S2 — CID 2158344

IUPACN-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1Cl
InChIInChI=1S/C15H15ClN4O2S2/c1-9-4-5-10(7-11(9)16)17-13(22)8-23-15-19-20-6-2-3-12(21)18-14(20)24-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22)
InChIKeyIKMMXLROBAZDFA-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.32
Rot. Bonds3

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

N-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 2158344) has the molecular formula C15H15ClN4O2S2 and a molecular weight of 382.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID2158344
Molecular FormulaC15H15ClN4O2S2
Molecular Weight382.90 g/mol
Exact Mass382.03
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1Cl
InChIInChI=1S/C15H15ClN4O2S2/c1-9-4-5-10(7-11(9)16)17-13(22)8-23-15-19-20-6-2-3-12(21)18-14(20)24-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22)
InChIKeyIKMMXLROBAZDFA-UHFFFAOYSA-N
XLogP3.32
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546918
N-(4-Chlorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054027
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 4589322
2-[(3-chloro-4-methylphenyl)(methyl)amino]-1,3-thiazol-4(5H)-one
CID 894949
N~4~-(3-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide
CID 16012094
N-(4-butylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
CID 2158343
N-(2,4-Dimethylphenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 3377650
N-(3-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
CID 4440741
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7202430
Sdccgsbi-0096226.P001
CID 135546866
3-(3-Chloro-4-methylphenyl)-2-ethylsulfanyl-3,5-dihydroimidazol-4-one
CID 44295501

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 2158344) is N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is IKMMXLROBAZDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S2/c1-9-4-5-10(7-11(9)16)17-13(22)8-23-15-19-20-6-2-3-12(21)18-14(20)24-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-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 382.90 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-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 2158344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).