(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C16H16N6OS — CID 22125617

IUPAC(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(NCCc2cnc[nH]2)s1
InChIInChI=1S/C16H16N6OS/c23-14(7-6-12-4-2-1-3-5-12)20-16-22-21-15(24-16)18-9-8-13-10-17-11-19-13/h1-7,10-11H,8-9H2,(H,17,19)(H,18,21)(H,20,22,23)/b7-6+
InChIKeyHSUSVPQUIZKCOB-VOTSOKGWSA-N
MW340.41 g/mol
LogP2.57
Rot. Bonds7

About (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 22125617) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID22125617
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(NCCc2cnc[nH]2)s1
InChIInChI=1S/C16H16N6OS/c23-14(7-6-12-4-2-1-3-5-12)20-16-22-21-15(24-16)18-9-8-13-10-17-11-19-13/h1-7,10-11H,8-9H2,(H,17,19)(H,18,21)(H,20,22,23)/b7-6+
InChIKeyHSUSVPQUIZKCOB-VOTSOKGWSA-N
XLogP2.57
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 22125617) is (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(NCCc2cnc[nH]2)s1.
What is the InChIKey of (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is HSUSVPQUIZKCOB-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16N6OS/c23-14(7-6-12-4-2-1-3-5-12)20-16-22-21-15(24-16)18-9-8-13-10-17-11-19-13/h1-7,10-11H,8-9H2,(H,17,19)(H,18,21)(H,20,22,23)/b7-6+.
What are the key properties of (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 340.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 22125617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).