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

C17H24N4O2S — CID 124819139

IUPAC(4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1ccnc1CN1CCO[C@@H]2[C@@H](COCc3nccs3)CC[C@H]21
InChIInChI=1S/C17H24N4O2S/c1-20-6-4-18-15(20)10-21-7-8-23-17-13(2-3-14(17)21)11-22-12-16-19-5-9-24-16/h4-6,9,13-14,17H,2-3,7-8,10-12H2,1H3/t13-,14-,17-/m1/s1
InChIKeyPPKNSRQIXOFBHT-CKEIUWERSA-N
MW348.47 g/mol
LogP2.07
Rot. Bonds6

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

(4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124819139) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (4aR,7R,7aR)-4-[(1-methylimidazol-2-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(4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124819139
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1ccnc1CN1CCO[C@@H]2[C@@H](COCc3nccs3)CC[C@H]21
InChIInChI=1S/C17H24N4O2S/c1-20-6-4-18-15(20)10-21-7-8-23-17-13(2-3-14(17)21)11-22-12-16-19-5-9-24-16/h4-6,9,13-14,17H,2-3,7-8,10-12H2,1H3/t13-,14-,17-/m1/s1
InChIKeyPPKNSRQIXOFBHT-CKEIUWERSA-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 (4aR,7R,7aR)-4-[(1-methylimidazol-2-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 (4aR,7R,7aR)-4-[(1-methylimidazol-2-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 (4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124819139) is (4aR,7R,7aR)-4-[(1-methylimidazol-2-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 (4aR,7R,7aR)-4-[(1-methylimidazol-2-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 (4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1ccnc1CN1CCO[C@@H]2[C@@H](COCc3nccs3)CC[C@H]21.
What is the InChIKey of (4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is PPKNSRQIXOFBHT-CKEIUWERSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-20-6-4-18-15(20)10-21-7-8-23-17-13(2-3-14(17)21)11-22-12-16-19-5-9-24-16/h4-6,9,13-14,17H,2-3,7-8,10-12H2,1H3/t13-,14-,17-/m1/s1.
What are the key properties of (4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aR)-4-[(1-methylimidazol-2-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 (4aR,7R,7aR)-4-[(1-methylimidazol-2-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 124819139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).