N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

C17H22N4O3S2 — CID 22517621

IUPACN-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1
InChIInChI=1S/C17H22N4O3S2/c1-3-12(4-2)15(22)18-16-19-20-17(25-16)26(23,24)21-11-7-9-13-8-5-6-10-14(13)21/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,18,19,22)
InChIKeyZWNNLEBONKZSAX-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.05
Rot. Bonds6

About N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (PubChem CID 22517621) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
PubChem CID22517621
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1
InChIInChI=1S/C17H22N4O3S2/c1-3-12(4-2)15(22)18-16-19-20-17(25-16)26(23,24)21-11-7-9-13-8-5-6-10-14(13)21/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,18,19,22)
InChIKeyZWNNLEBONKZSAX-UHFFFAOYSA-N
XLogP3.05
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
N-[5-(2,3-dihydroindol-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 22517604
N-[5-[(5-pyrrolidin-1-yl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110316065
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17410337
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51427145
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 138054103
2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100719590
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
N-[4-(2,3-dihydroindol-1-yl)phenyl]-2-ethylbutanamide
CID 112986176
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3285958

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (CID 22517621) is N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1.
What is the InChIKey of N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The InChIKey is ZWNNLEBONKZSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-12(4-2)15(22)18-16-19-20-17(25-16)26(23,24)21-11-7-9-13-8-5-6-10-14(13)21/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,18,19,22).
What are the key properties of N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide has a molecular weight of 394.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 22517621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).