5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C20H20N4O2S — CID 51126057

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN3CCOc4ccccc43)s2)cc1
InChIInChI=1S/C20H20N4O2S/c1-14-6-8-15(9-7-14)12-21-19(25)20-23-22-18(27-20)13-24-10-11-26-17-5-3-2-4-16(17)24/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyQOHBRFBKWURHLL-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.18
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 51126057) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID51126057
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN3CCOc4ccccc43)s2)cc1
InChIInChI=1S/C20H20N4O2S/c1-14-6-8-15(9-7-14)12-21-19(25)20-23-22-18(27-20)13-24-10-11-26-17-5-3-2-4-16(17)24/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyQOHBRFBKWURHLL-UHFFFAOYSA-N
XLogP3.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944626
N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 96522107
5-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37224819
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997250
5-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869550
4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 42599747
5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37227091
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 51128488
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110754905

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 51126057) is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CN3CCOc4ccccc43)s2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QOHBRFBKWURHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14-6-8-15(9-7-14)12-21-19(25)20-23-22-18(27-20)13-24-10-11-26-17-5-3-2-4-16(17)24/h2-9H,10-13H2,1H3,(H,21,25).
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 51126057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).