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

C18H27N3O5S — CID 19075224

IUPAC(E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H23N3OS.C4H4O4/c1-4-5-7-11(2)18-14-13(15-19-16-14)12-8-6-9-17(3)10-12;5-3(6)1-2-4(7)8/h8,11H,4-7,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHATFCWMKGPPSFJ-WLHGVMLRSA-N
MW397.50 g/mol
LogP2.93
Rot. Bonds8

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

(E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 19075224) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID19075224
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name(E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H23N3OS.C4H4O4/c1-4-5-7-11(2)18-14-13(15-19-16-14)12-8-6-9-17(3)10-12;5-3(6)1-2-4(7)8/h8,11H,4-7,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHATFCWMKGPPSFJ-WLHGVMLRSA-N
XLogP2.93
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of (E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 19075224) is (E)-but-2-enedioic acid;3-hexan-2-yloxy-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-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for (E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is HATFCWMKGPPSFJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H23N3OS.C4H4O4/c1-4-5-7-11(2)18-14-13(15-19-16-14)12-8-6-9-17(3)10-12;5-3(6)1-2-4(7)8/h8,11H,4-7,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
(E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 397.50 g/mol, XLogP of 2.93, 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-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 19075224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).