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

C20H22N4O4S2 — CID 100589451

IUPAC2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)Oc1cccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1
InChIInChI=1S/C20H22N4O4S2/c1-14(2)28-17-11-7-10-16(12-17)24(30(3,26)27)13-18(25)21-20-23-22-19(29-20)15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3,(H,21,23,25)
InChIKeyITCFXIOADWCQLN-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.40
Rot. Bonds8

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

2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100589451) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100589451
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)Oc1cccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1
InChIInChI=1S/C20H22N4O4S2/c1-14(2)28-17-11-7-10-16(12-17)24(30(3,26)27)13-18(25)21-20-23-22-19(29-20)15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3,(H,21,23,25)
InChIKeyITCFXIOADWCQLN-UHFFFAOYSA-N
XLogP3.40
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100576300
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566899
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 100572286
N-[1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-3-propan-2-yloxyanilino)acetamide
CID 133209994
4-(4-fluoro-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100532455
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100708318
N-[1-(4-tert-butylphenyl)ethyl]-2-(N-methylsulfonyl-3-propan-2-yloxyanilino)acetamide
CID 132673941
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100526896
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100589451) is 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)Oc1cccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ITCFXIOADWCQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14(2)28-17-11-7-10-16(12-17)24(30(3,26)27)13-18(25)21-20-23-22-19(29-20)15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3,(H,21,23,25).
What are the key properties of 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100589451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).