(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H24N4O2S — CID 97403559

IUPAC(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cncc1CN1CCO[C@@H]2[C@@H](COCc3nccs3)CC[C@@H]21
InChIInChI=1S/C17H24N4O2S/c1-20-12-18-8-14(20)9-21-5-6-23-17-13(2-3-15(17)21)10-22-11-16-19-4-7-24-16/h4,7-8,12-13,15,17H,2-3,5-6,9-11H2,1H3/t13-,15+,17-/m1/s1
InChIKeyMXKPMVVSWDMMLY-UKPHBRMFSA-N
MW348.47 g/mol
LogP2.07
Rot. Bonds6

About (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97403559) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97403559
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cncc1CN1CCO[C@@H]2[C@@H](COCc3nccs3)CC[C@@H]21
InChIInChI=1S/C17H24N4O2S/c1-20-12-18-8-14(20)9-21-5-6-23-17-13(2-3-15(17)21)10-22-11-16-19-4-7-24-16/h4,7-8,12-13,15,17H,2-3,5-6,9-11H2,1H3/t13-,15+,17-/m1/s1
InChIKeyMXKPMVVSWDMMLY-UKPHBRMFSA-N
XLogP2.07
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97403559) is (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1cncc1CN1CCO[C@@H]2[C@@H](COCc3nccs3)CC[C@@H]21.
What is the InChIKey of (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MXKPMVVSWDMMLY-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-20-12-18-8-14(20)9-21-5-6-23-17-13(2-3-15(17)21)10-22-11-16-19-4-7-24-16/h4,7-8,12-13,15,17H,2-3,5-6,9-11H2,1H3/t13-,15+,17-/m1/s1.
What are the key properties of (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 348.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97403559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).