N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide

C18H17N3O2S2 — CID 19219501

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide
SMILESCSc1nnc(NC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C18H17N3O2S2/c1-12(16(22)19-17-20-21-18(24-2)25-17)23-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,22)
InChIKeyRTHHLTOTRALVLQ-UHFFFAOYSA-N
MW371.49 g/mol
LogP4.33
Rot. Bonds6

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide (PubChem CID 19219501) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide
PubChem CID19219501
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide
SMILESCSc1nnc(NC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C18H17N3O2S2/c1-12(16(22)19-17-20-21-18(24-2)25-17)23-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,22)
InChIKeyRTHHLTOTRALVLQ-UHFFFAOYSA-N
XLogP4.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.33
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

2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133160369
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
(2S)-2-(4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92546674
2-(4-methylphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202119
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 46481508
2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 44791662
(2S)-2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 795494
(2R)-2-naphthalen-2-yloxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100726517
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide (CID 19219501) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide is CSc1nnc(NC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
The InChIKey is RTHHLTOTRALVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-12(16(22)19-17-20-21-18(24-2)25-17)23-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,22).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide has a molecular weight of 371.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide is sourced from PubChem (CID 19219501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).