(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide

C18H27N3O2S — CID 96560497

IUPAC(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)s1
InChIInChI=1S/C18H27N3O2S/c1-18(2,3)17-20-10-15(24-17)6-7-16(22)19-9-14-11-21-8-4-5-13(21)12-23-14/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,19,22)/b7-6+/t13-,14-/m1/s1
InChIKeyFXGDFCKNNRWKCW-JLVOYYQZSA-N
MW349.50 g/mol
LogP2.43
Rot. Bonds4

About (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 96560497) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID96560497
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)s1
InChIInChI=1S/C18H27N3O2S/c1-18(2,3)17-20-10-15(24-17)6-7-16(22)19-9-14-11-21-8-4-5-13(21)12-23-14/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,19,22)/b7-6+/t13-,14-/m1/s1
InChIKeyFXGDFCKNNRWKCW-JLVOYYQZSA-N
XLogP2.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide (CID 96560497) is (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide is CC(C)(C)c1ncc(/C=C/C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)s1.
What is the InChIKey of (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is FXGDFCKNNRWKCW-JLVOYYQZSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-18(2,3)17-20-10-15(24-17)6-7-16(22)19-9-14-11-21-8-4-5-13(21)12-23-14/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,19,22)/b7-6+/t13-,14-/m1/s1.
What are the key properties of (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 349.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 96560497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).