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

C16H18N4O2S2 — CID 3377650

IUPACN-(2,4-dimethylphenyl)-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)c(C)c1
InChIInChI=1S/C16H18N4O2S2/c1-10-5-6-12(11(2)8-10)17-14(22)9-23-16-19-20-7-3-4-13(21)18-15(20)24-16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22)
InChIKeyLDEINFXGQFISMK-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.97
Rot. Bonds3

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

N-(2,4-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 3377650) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-(2,4-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-(2,4-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID3377650
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC NameN-(2,4-dimethylphenyl)-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)c(C)c1
InChIInChI=1S/C16H18N4O2S2/c1-10-5-6-12(11(2)8-10)17-14(22)9-23-16-19-20-7-3-4-13(21)18-15(20)24-16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22)
InChIKeyLDEINFXGQFISMK-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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-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-(2,4-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 3377650) is N-(2,4-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-(2,4-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-(2,4-dimethylphenyl)-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)c(C)c1.
What is the InChIKey of N-(2,4-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 LDEINFXGQFISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-10-5-6-12(11(2)8-10)17-14(22)9-23-16-19-20-7-3-4-13(21)18-15(20)24-16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(2,4-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-(2,4-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 3377650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).