N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide

C21H20N4O5S — CID 24792388

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1
InChIInChI=1S/C21H20N4O5S/c1-28-16-5-2-14(3-6-16)10-25(21(27)17-12-31-24-23-17)11-20(26)22-9-15-4-7-18-19(8-15)30-13-29-18/h2-8,12H,9-11,13H2,1H3,(H,22,26)
InChIKeyGWBMOGJJPRWDBP-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.23
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide (PubChem CID 24792388) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide
PubChem CID24792388
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1
InChIInChI=1S/C21H20N4O5S/c1-28-16-5-2-14(3-6-16)10-25(21(27)17-12-31-24-23-17)11-20(26)22-9-15-4-7-18-19(8-15)30-13-29-18/h2-8,12H,9-11,13H2,1H3,(H,22,26)
InChIKeyGWBMOGJJPRWDBP-UHFFFAOYSA-N
XLogP2.23
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide
CID 43814732
N-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 43814722
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126392238
N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23904698
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 51070748
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide (CID 24792388) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide is COc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide?
The InChIKey is GWBMOGJJPRWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-28-16-5-2-14(3-6-16)10-25(21(27)17-12-31-24-23-17)11-20(26)22-9-15-4-7-18-19(8-15)30-13-29-18/h2-8,12H,9-11,13H2,1H3,(H,22,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 24792388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).