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

C16H18N4O2S2 — CID 4090129

IUPACN-(2,3-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1C
InChIInChI=1S/C16H18N4O2S2/c1-10-5-3-6-12(11(10)2)17-14(22)9-23-16-19-20-8-4-7-13(21)18-15(20)24-16/h3,5-6H,4,7-9H2,1-2H3,(H,17,22)
InChIKeyIRSLFVVRNMGSDP-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.97
Rot. Bonds3

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

N-(2,3-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 4090129) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-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-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID4090129
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC NameN-(2,3-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1C
InChIInChI=1S/C16H18N4O2S2/c1-10-5-3-6-12(11(10)2)17-14(22)9-23-16-19-20-8-4-7-13(21)18-15(20)24-16/h3,5-6H,4,7-9H2,1-2H3,(H,17,22)
InChIKeyIRSLFVVRNMGSDP-UHFFFAOYSA-N
XLogP2.97
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dimethylphenyl)-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 4885149
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CID 20961893
2-({8-Oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2059325
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
2-{[6-amino-4-oxo-1-(prop-2-en-1-yl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(naphthalen-1-yl)propanamide
CID 3153400
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
2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4534610
N-(2,3-dimethylphenyl)-2-((6-(4-methylbenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)thio)acetamide
CID 135546912
N-(4,5-dihydro-1,3-thiazol-2-yl)-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2947710
N-(2,3-Dimethylphenyl)-2-[({3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961908
N-(2,3-Dimethylphenyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-YL)sulfanyl]acetamide
CID 135476837
N-(2,3-dimethylphenyl)-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]acetamide
CID 135544643

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-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-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 4090129) is N-(2,3-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is IRSLFVVRNMGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-10-5-3-6-12(11(10)2)17-14(22)9-23-16-19-20-8-4-7-13(21)18-15(20)24-16/h3,5-6H,4,7-9H2,1-2H3,(H,17,22).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-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 362.48 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-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 4090129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).