[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone

C17H23NO3S — CID 97388163

IUPAC[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)s1
InChIInChI=1S/C17H23NO3S/c1-11-2-7-15(22-11)17(19)18-8-9-20-16-13(18)5-6-14(16)21-10-12-3-4-12/h2,7,12-14,16H,3-6,8-10H2,1H3/t13-,14+,16+/m0/s1
InChIKeyJCDPDZYNZRPRBI-SQWLQELKSA-N
MW321.44 g/mol
LogP2.86
Rot. Bonds4

About [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone

[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 97388163) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID97388163
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)s1
InChIInChI=1S/C17H23NO3S/c1-11-2-7-15(22-11)17(19)18-8-9-20-16-13(18)5-6-14(16)21-10-12-3-4-12/h2,7,12-14,16H,3-6,8-10H2,1H3/t13-,14+,16+/m0/s1
InChIKeyJCDPDZYNZRPRBI-SQWLQELKSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365418
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380580
[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
CID 97365901
[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97365911
1-[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenoxyethanone
CID 97388159
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97485675
1-[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 97365416
[(4aS,7R,7aR)-7-(cyclopentylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837476
[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133139635
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133142735
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 97486516
[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
CID 97365195

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone (CID 97388163) is [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)s1.
What is the InChIKey of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is JCDPDZYNZRPRBI-SQWLQELKSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-2-7-15(22-11)17(19)18-8-9-20-16-13(18)5-6-14(16)21-10-12-3-4-12/h2,7,12-14,16H,3-6,8-10H2,1H3/t13-,14+,16+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone?
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 321.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97388163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).