2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one

C17H23N3OS2 — CID 18101328

IUPAC2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2nnc(NC(C)(C)C)s2)cc1
InChIInChI=1S/C17H23N3OS2/c1-6-12-7-9-13(10-8-12)14(21)11(2)22-16-20-19-15(23-16)18-17(3,4)5/h7-11H,6H2,1-5H3,(H,18,19)
InChIKeyBGWSDTMHPJRHIK-UHFFFAOYSA-N
MW349.53 g/mol
LogP4.67
Rot. Bonds6

About 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one

2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (PubChem CID 18101328) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
PubChem CID18101328
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2nnc(NC(C)(C)C)s2)cc1
InChIInChI=1S/C17H23N3OS2/c1-6-12-7-9-13(10-8-12)14(21)11(2)22-16-20-19-15(23-16)18-17(3,4)5/h7-11H,6H2,1-5H3,(H,18,19)
InChIKeyBGWSDTMHPJRHIK-UHFFFAOYSA-N
XLogP4.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7891354
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 8934282
N-[4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51236859
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 46626705
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333
(2R)-1-(4-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7797648
N-[2-[4-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 55445246
N-(4-ethylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16516140

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (CID 18101328) is 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)C(C)Sc2nnc(NC(C)(C)C)s2)cc1.
What is the InChIKey of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The InChIKey is BGWSDTMHPJRHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-6-12-7-9-13(10-8-12)14(21)11(2)22-16-20-19-15(23-16)18-17(3,4)5/h7-11H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one has a molecular weight of 349.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 18101328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).