2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one

C17H17N3O2S2 — CID 78651007

IUPAC2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc(NCc3ccco3)s2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-11-5-7-13(8-6-11)15(21)12(2)23-17-20-19-16(24-17)18-10-14-4-3-9-22-14/h3-9,12H,10H2,1-2H3,(H,18,19)
InChIKeyVXJPBGWLRSSPER-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.42
Rot. Bonds7

About 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one (PubChem CID 78651007) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
PubChem CID78651007
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc(NCc3ccco3)s2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-11-5-7-13(8-6-11)15(21)12(2)23-17-20-19-16(24-17)18-10-14-4-3-9-22-14/h3-9,12H,10H2,1-2H3,(H,18,19)
InChIKeyVXJPBGWLRSSPER-UHFFFAOYSA-N
XLogP4.42
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46529992
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9310408
(2R)-1-(4-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7797648
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
N-(furan-2-ylmethyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 51289574

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one (CID 78651007) is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Sc2nnc(NCc3ccco3)s2)cc1.
What is the InChIKey of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is VXJPBGWLRSSPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-11-5-7-13(8-6-11)15(21)12(2)23-17-20-19-16(24-17)18-10-14-4-3-9-22-14/h3-9,12H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 359.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 78651007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).