(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C13H18N2O3S — CID 79039607

IUPAC(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCC2(O)CCOCC2)cs1
InChIInChI=1S/C13H18N2O3S/c1-10-15-11(8-19-10)2-3-12(16)14-9-13(17)4-6-18-7-5-13/h2-3,8,17H,4-7,9H2,1H3,(H,14,16)/b3-2+
InChIKeyXSJGKNZXAAGFFV-NSCUHMNNSA-N
MW282.36 g/mol
LogP1.12
Rot. Bonds4

About (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 79039607) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID79039607
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCC2(O)CCOCC2)cs1
InChIInChI=1S/C13H18N2O3S/c1-10-15-11(8-19-10)2-3-12(16)14-9-13(17)4-6-18-7-5-13/h2-3,8,17H,4-7,9H2,1H3,(H,14,16)/b3-2+
InChIKeyXSJGKNZXAAGFFV-NSCUHMNNSA-N
XLogP1.12
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.12
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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Related Compounds

N-[(3-hydroxythiolan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 111597339
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291414
(E)-N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 94178944
(E)-N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 62519485
N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76945820
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115877565
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 79039955
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
CID 79845296

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 79039607) is (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NCC2(O)CCOCC2)cs1.
What is the InChIKey of (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is XSJGKNZXAAGFFV-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-15-11(8-19-10)2-3-12(16)14-9-13(17)4-6-18-7-5-13/h2-3,8,17H,4-7,9H2,1H3,(H,14,16)/b3-2+.
What are the key properties of (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 282.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 79039607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).