(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C19H22N4O5S2 — CID 2557891

IUPAC(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H22N4O5S2/c1-27-15-6-2-13(12-16(15)30(25,26)23-8-10-28-11-9-23)3-7-17(24)20-19-22-21-18(29-19)14-4-5-14/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,22,24)/b7-3+
InChIKeyAHOPRNCLDIKZIX-XVNBXDOJSA-N
MW450.54 g/mol
LogP2.10
Rot. Bonds7

About (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2557891) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID2557891
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H22N4O5S2/c1-27-15-6-2-13(12-16(15)30(25,26)23-8-10-28-11-9-23)3-7-17(24)20-19-22-21-18(29-19)14-4-5-14/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,22,24)/b7-3+
InChIKeyAHOPRNCLDIKZIX-XVNBXDOJSA-N
XLogP2.10
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 2557891) is (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is AHOPRNCLDIKZIX-XVNBXDOJSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-27-15-6-2-13(12-16(15)30(25,26)23-8-10-28-11-9-23)3-7-17(24)20-19-22-21-18(29-19)14-4-5-14/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,22,24)/b7-3+.
What are the key properties of (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 450.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2557891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).