(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C13H19N3O2S — CID 166286562

IUPAC(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NCC2COC(CN)C2)s1
InChIInChI=1S/C13H19N3O2S/c1-9-15-7-12(19-9)2-3-13(17)16-6-10-4-11(5-14)18-8-10/h2-3,7,10-11H,4-6,8,14H2,1H3,(H,16,17)/b3-2+
InChIKeyXZANHJUAQMKRFF-NSCUHMNNSA-N
MW281.38 g/mol
LogP0.94
Rot. Bonds5

About (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 166286562) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID166286562
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NCC2COC(CN)C2)s1
InChIInChI=1S/C13H19N3O2S/c1-9-15-7-12(19-9)2-3-13(17)16-6-10-4-11(5-14)18-8-10/h2-3,7,10-11H,4-6,8,14H2,1H3,(H,16,17)/b3-2+
InChIKeyXZANHJUAQMKRFF-NSCUHMNNSA-N
XLogP0.94
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
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)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 166286562) is (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is Cc1ncc(/C=C/C(=O)NCC2COC(CN)C2)s1.
What is the InChIKey of (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is XZANHJUAQMKRFF-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-15-7-12(19-9)2-3-13(17)16-6-10-4-11(5-14)18-8-10/h2-3,7,10-11H,4-6,8,14H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 281.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 166286562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).