(E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H17N3OS2 — CID 71780410

IUPAC(E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nnc(C2CCN(C(=O)/C=C/c3cccs3)CC2)s1
InChIInChI=1S/C15H17N3OS2/c1-11-16-17-15(21-11)12-6-8-18(9-7-12)14(19)5-4-13-3-2-10-20-13/h2-5,10,12H,6-9H2,1H3/b5-4+
InChIKeyZGXAQOASKGCALJ-SNAWJCMRSA-N
MW319.46 g/mol
LogP3.33
Rot. Bonds3

About (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 71780410) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID71780410
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name(E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nnc(C2CCN(C(=O)/C=C/c3cccs3)CC2)s1
InChIInChI=1S/C15H17N3OS2/c1-11-16-17-15(21-11)12-6-8-18(9-7-12)14(19)5-4-13-3-2-10-20-13/h2-5,10,12H,6-9H2,1H3/b5-4+
InChIKeyZGXAQOASKGCALJ-SNAWJCMRSA-N
XLogP3.33
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 71780410) is (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1nnc(C2CCN(C(=O)/C=C/c3cccs3)CC2)s1.
What is the InChIKey of (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZGXAQOASKGCALJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-11-16-17-15(21-11)12-6-8-18(9-7-12)14(19)5-4-13-3-2-10-20-13/h2-5,10,12H,6-9H2,1H3/b5-4+.
What are the key properties of (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 319.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 71780410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).