1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H23N3OS2 — CID 8674759

IUPAC1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NC2CC2)s1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H23N3OS2/c23-17(12-24-19-22-21-18(25-19)20-16-10-11-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-12H2,(H,20,21)
InChIKeyBIONAOUHKLRNQY-UHFFFAOYSA-N
MW373.55 g/mol
LogP5.14
Rot. Bonds7

About 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 8674759) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID8674759
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NC2CC2)s1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H23N3OS2/c23-17(12-24-19-22-21-18(25-19)20-16-10-11-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-12H2,(H,20,21)
InChIKeyBIONAOUHKLRNQY-UHFFFAOYSA-N
XLogP5.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 8674753
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971342
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 8674451
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2110312
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2432010
N-cyclohexyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47096016
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
CID 30078957
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2417720
N-(4-acetamidophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674479
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27918639
N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2435052

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 8674759) is 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(NC2CC2)s1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BIONAOUHKLRNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c23-17(12-24-19-22-21-18(25-19)20-16-10-11-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-12H2,(H,20,21).
What are the key properties of 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 373.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 8674759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).