(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide

C19H19N3O2S2 — CID 8800594

IUPAC(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C19H19N3O2S2/c1-13-7-6-10-16(11-13)24-14(2)17(23)20-18-21-22-19(26-18)25-12-15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,21,23)/t14-/m1/s1
InChIKeyPAHTUZRCGVTZBU-CQSZACIVSA-N
MW385.51 g/mol
LogP4.54
Rot. Bonds7

About (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide (PubChem CID 8800594) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
PubChem CID8800594
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C19H19N3O2S2/c1-13-7-6-10-16(11-13)24-14(2)17(23)20-18-21-22-19(26-18)25-12-15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,21,23)/t14-/m1/s1
InChIKeyPAHTUZRCGVTZBU-CQSZACIVSA-N
XLogP4.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethylphenoxy)propanamide
CID 133235510
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133201588
2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864439
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 133161728
2-(2,3-dimethylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864442
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
CID 16651015
2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699625
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 19098297

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide?
The IUPAC name of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide (CID 8800594) is (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide?
The canonical SMILES for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide is Cc1cccc(O[C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)c1.
What is the InChIKey of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide?
The InChIKey is PAHTUZRCGVTZBU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-13-7-6-10-16(11-13)24-14(2)17(23)20-18-21-22-19(26-18)25-12-15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,21,23)/t14-/m1/s1.
What are the key properties of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide?
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide has a molecular weight of 385.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 8800594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).