2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H19N3O4S2 — CID 1214420

IUPAC2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-26-16-9-7-14(8-10-16)11-18-21-22-19(27-18)20-17(23)13-28(24,25)12-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22,23)
InChIKeyYAQKWFMBZUIYIT-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.69
Rot. Bonds8

About 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1214420) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1214420
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-26-16-9-7-14(8-10-16)11-18-21-22-19(27-18)20-17(23)13-28(24,25)12-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22,23)
InChIKeyYAQKWFMBZUIYIT-UHFFFAOYSA-N
XLogP2.69
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2177065
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6243506
methyl [(2Z)-5-(4-methoxybenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 666511
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1077868
N-[5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-thiadiazol-2-yl]-2-(p-tolylthio)acetamide
CID 5931256
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 648470
2-(4-methoxyphenyl)-N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89639619
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 644804
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 648241
2-methoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 777645

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 1214420) is 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YAQKWFMBZUIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-16-9-7-14(8-10-16)11-18-21-22-19(27-18)20-17(23)13-28(24,25)12-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22,23).
What are the key properties of 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1214420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).