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

C20H22N4O4S2 — CID 100742139

IUPAC(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-5-9-16(10-6-13)24(30(4,26)27)14(2)18(25)21-20-23-22-19(29-20)15-7-11-17(28-3)12-8-15/h5-12,14H,1-4H3,(H,21,23,25)/t14-/m1/s1
InChIKeyNJHWCDAZNHXOKR-CQSZACIVSA-N
MW446.55 g/mol
LogP3.32
Rot. Bonds7

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

(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 100742139) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID100742139
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-5-9-16(10-6-13)24(30(4,26)27)14(2)18(25)21-20-23-22-19(29-20)15-7-11-17(28-3)12-8-15/h5-12,14H,1-4H3,(H,21,23,25)/t14-/m1/s1
InChIKeyNJHWCDAZNHXOKR-CQSZACIVSA-N
XLogP3.32
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100739357
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100524006
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133202361
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
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)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 100742139) is (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)s2)cc1.
What is the InChIKey of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is NJHWCDAZNHXOKR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-5-9-16(10-6-13)24(30(4,26)27)14(2)18(25)21-20-23-22-19(29-20)15-7-11-17(28-3)12-8-15/h5-12,14H,1-4H3,(H,21,23,25)/t14-/m1/s1.
What are the key properties of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 100742139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).