(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H20N4O2S2 — CID 8869369

IUPAC(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccccc3C)s2)c1
InChIInChI=1S/C19H20N4O2S2/c1-12-7-4-5-10-16(12)21-18-22-23-19(27-18)26-13(2)17(24)20-14-8-6-9-15(11-14)25-3/h4-11,13H,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyIMIKZICUCPROTK-ZDUSSCGKSA-N
MW400.53 g/mol
LogP4.72
Rot. Bonds7

About (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8869369) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8869369
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccccc3C)s2)c1
InChIInChI=1S/C19H20N4O2S2/c1-12-7-4-5-10-16(12)21-18-22-23-19(27-18)26-13(2)17(24)20-14-8-6-9-15(11-14)25-3/h4-11,13H,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyIMIKZICUCPROTK-ZDUSSCGKSA-N
XLogP4.72
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 3937862
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
(2R)-N-(3-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7857471
(2S)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221255
(2R)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221256
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46618501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8869369) is (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccccc3C)s2)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is IMIKZICUCPROTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-12-7-4-5-10-16(12)21-18-22-23-19(27-18)26-13(2)17(24)20-14-8-6-9-15(11-14)25-3/h4-11,13H,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 400.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8869369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).