2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

C20H22N4O4S2 — CID 100576300

IUPAC2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22N4O4S2/c1-3-13-28-17-11-9-16(10-12-17)24(30(2,26)27)14-18(25)21-20-23-22-19(29-20)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,21,23,25)
InChIKeyHGGMVCMCONZJOJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.40
Rot. Bonds9

About 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100576300) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100576300
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22N4O4S2/c1-3-13-28-17-11-9-16(10-12-17)24(30(2,26)27)14-18(25)21-20-23-22-19(29-20)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,21,23,25)
InChIKeyHGGMVCMCONZJOJ-UHFFFAOYSA-N
XLogP3.40
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100559440
2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100589451
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100708318
2-(N-methylsulfonyl-4-propoxyanilino)-N-(2-phenylethyl)acetamide
CID 30257371
N-(4-ethylphenyl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30262204
N-benzhydryl-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30276609
N-(2-ethylsulfanylphenyl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30275465
4-(4-fluoro-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100532455
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 100572286
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
4-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 33004637
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100576300) is 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is CCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is HGGMVCMCONZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-3-13-28-17-11-9-16(10-12-17)24(30(2,26)27)14-18(25)21-20-23-22-19(29-20)15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,21,23,25).
What are the key properties of 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100576300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).