2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C20H25N5OS3 — CID 125117671

IUPAC2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](C(C)(C)C)CC3)s1
InChIInChI=1S/C20H25N5OS3/c1-5-27-19-25-24-18(29-19)23-16(26)11-28-17-13(10-21)8-12-9-14(20(2,3)4)6-7-15(12)22-17/h8,14H,5-7,9,11H2,1-4H3,(H,23,24,26)/t14-/m0/s1
InChIKeyLZPOVPIQRBJELA-AWEZNQCLSA-N
MW447.66 g/mol
LogP4.80
Rot. Bonds6

About 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 125117671) has the molecular formula C20H25N5OS3 and a molecular weight of 447.66 g/mol. Its IUPAC name is 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID125117671
Molecular FormulaC20H25N5OS3
Molecular Weight447.66 g/mol
Exact Mass447.12
IUPAC Name2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](C(C)(C)C)CC3)s1
InChIInChI=1S/C20H25N5OS3/c1-5-27-19-25-24-18(29-19)23-16(26)11-28-17-13(10-21)8-12-9-14(20(2,3)4)6-7-15(12)22-17/h8,14H,5-7,9,11H2,1-4H3,(H,23,24,26)/t14-/m0/s1
InChIKeyLZPOVPIQRBJELA-AWEZNQCLSA-N
XLogP4.80
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23861141
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
CID 3327311
N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 23803951
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23861419
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23803955
2-[[(6S)-3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 1025513
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23861164
ethyl 2-[2-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 23889359
N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 28963297
3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 23917358
6-tert-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23804309
6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23917336

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 125117671) is 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](C(C)(C)C)CC3)s1.
What is the InChIKey of 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is LZPOVPIQRBJELA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5OS3/c1-5-27-19-25-24-18(29-19)23-16(26)11-28-17-13(10-21)8-12-9-14(20(2,3)4)6-7-15(12)22-17/h8,14H,5-7,9,11H2,1-4H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 447.66 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 125117671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).