(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H23N3OS — CID 124814159

IUPAC(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1ccc(CN2CCO[C@@H]3[C@@H](Cn4ccnc4)CC[C@H]32)s1
InChIInChI=1S/C17H23N3OS/c1-13-2-4-15(22-13)11-20-8-9-21-17-14(3-5-16(17)20)10-19-7-6-18-12-19/h2,4,6-7,12,14,16-17H,3,5,8-11H2,1H3/t14-,16-,17-/m1/s1
InChIKeyKNRAVIJKLGZMSQ-DJIMGWMZSA-N
MW317.46 g/mol
LogP2.93
Rot. Bonds4

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

(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124814159) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124814159
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1ccc(CN2CCO[C@@H]3[C@@H](Cn4ccnc4)CC[C@H]32)s1
InChIInChI=1S/C17H23N3OS/c1-13-2-4-15(22-13)11-20-8-9-21-17-14(3-5-16(17)20)10-19-7-6-18-12-19/h2,4,6-7,12,14,16-17H,3,5,8-11H2,1H3/t14-,16-,17-/m1/s1
InChIKeyKNRAVIJKLGZMSQ-DJIMGWMZSA-N
XLogP2.93
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-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)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124814159) is (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1ccc(CN2CCO[C@@H]3[C@@H](Cn4ccnc4)CC[C@H]32)s1.
What is the InChIKey of (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is KNRAVIJKLGZMSQ-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-2-4-15(22-13)11-20-8-9-21-17-14(3-5-16(17)20)10-19-7-6-18-12-19/h2,4,6-7,12,14,16-17H,3,5,8-11H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 317.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124814159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).