2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C20H27N5O3S3 — CID 24528199

IUPAC2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCCNc1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)s1
InChIInChI=1S/C20H27N5O3S3/c1-2-9-21-19-22-23-20(30-19)29-14-18(26)25-12-5-6-15-13-16(7-8-17(15)25)31(27,28)24-10-3-4-11-24/h7-8,13H,2-6,9-12,14H2,1H3,(H,21,22)
InChIKeySIQAOYKRADBBFY-UHFFFAOYSA-N
MW481.67 g/mol
LogP3.22
Rot. Bonds8

About 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 24528199) has the molecular formula C20H27N5O3S3 and a molecular weight of 481.67 g/mol. Its IUPAC name is 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID24528199
Molecular FormulaC20H27N5O3S3
Molecular Weight481.67 g/mol
Exact Mass481.13
IUPAC Name2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCCNc1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)s1
InChIInChI=1S/C20H27N5O3S3/c1-2-9-21-19-22-23-20(30-19)29-14-18(26)25-12-5-6-15-13-16(7-8-17(15)25)31(27,28)24-10-3-4-11-24/h7-8,13H,2-6,9-12,14H2,1H3,(H,21,22)
InChIKeySIQAOYKRADBBFY-UHFFFAOYSA-N
XLogP3.22
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24527761
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41249464
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526316
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
1-acetyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 100621779
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 24528088
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
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
1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24527179

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 24528199) is 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CCCNc1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)s1.
What is the InChIKey of 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is SIQAOYKRADBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S3/c1-2-9-21-19-22-23-20(30-19)29-14-18(26)25-12-5-6-15-13-16(7-8-17(15)25)31(27,28)24-10-3-4-11-24/h7-8,13H,2-6,9-12,14H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 481.67 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 24528199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).