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

C19H20N4O2S2 — CID 9327334

IUPAC(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)[C@@H](C)Sc2nnc(NCc3ccccc3)s2)c1
InChIInChI=1S/C19H20N4O2S2/c1-13(17(24)21-15-9-6-10-16(11-15)25-2)26-19-23-22-18(27-19)20-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H,21,24)/t13-/m1/s1
InChIKeyGABDNWSHQBTBRU-CYBMUJFWSA-N
MW400.53 g/mol
LogP4.28
Rot. Bonds8

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

(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 9327334) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
PubChem CID9327334
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)[C@@H](C)Sc2nnc(NCc3ccccc3)s2)c1
InChIInChI=1S/C19H20N4O2S2/c1-13(17(24)21-15-9-6-10-16(11-15)25-2)26-19-23-22-18(27-19)20-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H,21,24)/t13-/m1/s1
InChIKeyGABDNWSHQBTBRU-CYBMUJFWSA-N
XLogP4.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043
(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 27069345
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 39964361
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide (CID 9327334) is (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)[C@@H](C)Sc2nnc(NCc3ccccc3)s2)c1.
What is the InChIKey of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is GABDNWSHQBTBRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-13(17(24)21-15-9-6-10-16(11-15)25-2)26-19-23-22-18(27-19)20-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H,21,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 400.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 9327334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).