(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C20H22N4O5S2 — CID 125064947

IUPAC(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-13(18(25)21-20-23-22-19(30-20)14-8-6-5-7-9-14)24(31(4,26)27)15-10-11-16(28-2)17(12-15)29-3/h5-13H,1-4H3,(H,21,23,25)/t13-/m1/s1
InChIKeyUTLCLHAGBBWMEA-CYBMUJFWSA-N
MW462.55 g/mol
LogP3.02
Rot. Bonds8

About (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 125064947) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID125064947
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-13(18(25)21-20-23-22-19(30-20)14-8-6-5-7-9-14)24(31(4,26)27)15-10-11-16(28-2)17(12-15)29-3/h5-13H,1-4H3,(H,21,23,25)/t13-/m1/s1
InChIKeyUTLCLHAGBBWMEA-CYBMUJFWSA-N
XLogP3.02
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133203818
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100573245
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210830
(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
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125051895
(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100524006

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 125064947) is (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is UTLCLHAGBBWMEA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-13(18(25)21-20-23-22-19(30-20)14-8-6-5-7-9-14)24(31(4,26)27)15-10-11-16(28-2)17(12-15)29-3/h5-13H,1-4H3,(H,21,23,25)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 462.55 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 125064947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).