(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C21H24N4O4S2 — CID 125053632

IUPAC(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H24N4O4S2/c1-5-29-18-12-10-17(11-13-18)25(31(4,27)28)15(3)19(26)22-21-24-23-20(30-21)16-8-6-14(2)7-9-16/h6-13,15H,5H2,1-4H3,(H,22,24,26)/t15-/m1/s1
InChIKeyNBBOCMBLPBSSOS-OAHLLOKOSA-N
MW460.58 g/mol
LogP3.71
Rot. Bonds8

About (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 125053632) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID125053632
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H24N4O4S2/c1-5-29-18-12-10-17(11-13-18)25(31(4,27)28)15(3)19(26)22-21-24-23-20(30-21)16-8-6-14(2)7-9-16/h6-13,15H,5H2,1-4H3,(H,22,24,26)/t15-/m1/s1
InChIKeyNBBOCMBLPBSSOS-OAHLLOKOSA-N
XLogP3.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052242
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100739357
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
(2S)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126415352
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 125053632) is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NBBOCMBLPBSSOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-5-29-18-12-10-17(11-13-18)25(31(4,27)28)15(3)19(26)22-21-24-23-20(30-21)16-8-6-14(2)7-9-16/h6-13,15H,5H2,1-4H3,(H,22,24,26)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 460.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 125053632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).