3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C14H16N4OS2 — CID 23775264

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESNc1nnc(SCCC(=O)N2CCCc3ccccc32)s1
InChIInChI=1S/C14H16N4OS2/c15-13-16-17-14(21-13)20-9-7-12(19)18-8-3-5-10-4-1-2-6-11(10)18/h1-2,4,6H,3,5,7-9H2,(H2,15,16)
InChIKeyBOBONKXXCMDBNU-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.58
Rot. Bonds4

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 23775264) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID23775264
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESNc1nnc(SCCC(=O)N2CCCc3ccccc32)s1
InChIInChI=1S/C14H16N4OS2/c15-13-16-17-14(21-13)20-9-7-12(19)18-8-3-5-10-4-1-2-6-11(10)18/h1-2,4,6H,3,5,7-9H2,(H2,15,16)
InChIKeyBOBONKXXCMDBNU-UHFFFAOYSA-N
XLogP2.58
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 30862978
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
4-tert-butyl-N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3263653
3-(carbamoylamino)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]propanamide
CID 154773989
2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 4309719
3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 17257492

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 23775264) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is Nc1nnc(SCCC(=O)N2CCCc3ccccc32)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is BOBONKXXCMDBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c15-13-16-17-14(21-13)20-9-7-12(19)18-8-3-5-10-4-1-2-6-11(10)18/h1-2,4,6H,3,5,7-9H2,(H2,15,16).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 23775264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).