2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide

C18H23N3OS3 — CID 42885782

IUPAC2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESC=C(C)CSc1nnc(SC(C)C(=O)NCC(C)c2ccccc2)s1
InChIInChI=1S/C18H23N3OS3/c1-12(2)11-23-17-20-21-18(25-17)24-14(4)16(22)19-10-13(3)15-8-6-5-7-9-15/h5-9,13-14H,1,10-11H2,2-4H3,(H,19,22)
InChIKeyFXFAXVNCMAAEHJ-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.61
Rot. Bonds9

About 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide

2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide (PubChem CID 42885782) has the molecular formula C18H23N3OS3 and a molecular weight of 393.60 g/mol. Its IUPAC name is 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
PubChem CID42885782
Molecular FormulaC18H23N3OS3
Molecular Weight393.60 g/mol
Exact Mass393.10
IUPAC Name2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESC=C(C)CSc1nnc(SC(C)C(=O)NCC(C)c2ccccc2)s1
InChIInChI=1S/C18H23N3OS3/c1-12(2)11-23-17-20-21-18(25-17)24-14(4)16(22)19-10-13(3)15-8-6-5-7-9-15/h5-9,13-14H,1,10-11H2,2-4H3,(H,19,22)
InChIKeyFXFAXVNCMAAEHJ-UHFFFAOYSA-N
XLogP4.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]propanamide
CID 40668789
N-(2-phenylpropyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51210035
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 46683509
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7883538
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
2-(1-ethyltetrazol-5-yl)sulfanyl-N-(2-phenylpropyl)propanamide
CID 46641076
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)acetamide
CID 18101345
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 78763193
(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The IUPAC name of 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide (CID 42885782) is 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide.
What is the SMILES notation for 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The canonical SMILES for 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide is C=C(C)CSc1nnc(SC(C)C(=O)NCC(C)c2ccccc2)s1.
What is the InChIKey of 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The InChIKey is FXFAXVNCMAAEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS3/c1-12(2)11-23-17-20-21-18(25-17)24-14(4)16(22)19-10-13(3)15-8-6-5-7-9-15/h5-9,13-14H,1,10-11H2,2-4H3,(H,19,22).
What are the key properties of 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide has a molecular weight of 393.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide is sourced from PubChem (CID 42885782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).