(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

C21H31N3O5S — CID 19075520

IUPAC(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCC2CCCCC2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27N3OS.C4H4O4/c1-20-11-5-10-15(13-20)16-17(19-22-18-16)21-12-6-9-14-7-3-2-4-8-14;5-3(6)1-2-4(7)8/h10,14H,2-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNDPCEBAEXGRCON-WLHGVMLRSA-N
MW437.56 g/mol
LogP3.71
Rot. Bonds8

About (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 19075520) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID19075520
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCC2CCCCC2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27N3OS.C4H4O4/c1-20-11-5-10-15(13-20)16-17(19-22-18-16)21-12-6-9-14-7-3-2-4-8-14;5-3(6)1-2-4(7)8/h10,14H,2-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNDPCEBAEXGRCON-WLHGVMLRSA-N
XLogP3.71
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate
CID 172689932
3-hex-3-enoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 54245449
3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 70145759
3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 19612561
3-[(2-methylcyclopropyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 19075213
3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 162319253
3-cyclopentyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 174430550
3-[2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one
CID 131719563
3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 19075532
3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 18926639
3-(1-methoxyethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 18920345
3-(3-cyclobutylpropoxy)-4-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,5-thiadiazole
CID 54376367

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 19075520) is (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCCCC2CCCCC2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is NDPCEBAEXGRCON-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H27N3OS.C4H4O4/c1-20-11-5-10-15(13-20)16-17(19-22-18-16)21-12-6-9-14-7-3-2-4-8-14;5-3(6)1-2-4(7)8/h10,14H,2-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 437.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 19075520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).