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

C17H25NO2S — CID 97380580

IUPAC(4aS,7R,7aR)-7-(cyclopropylmethoxy)-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](OCC4CC4)CC[C@@H]32)s1
InChIInChI=1S/C17H25NO2S/c1-12-2-5-14(21-12)10-18-8-9-19-17-15(18)6-7-16(17)20-11-13-3-4-13/h2,5,13,15-17H,3-4,6-11H2,1H3/t15-,16+,17+/m0/s1
InChIKeyLHVZQGXSCLYCLR-GVDBMIGSSA-N
MW307.46 g/mol
LogP3.21
Rot. Bonds5

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

(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380580) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380580
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-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](OCC4CC4)CC[C@@H]32)s1
InChIInChI=1S/C17H25NO2S/c1-12-2-5-14(21-12)10-18-8-9-19-17-15(18)6-7-16(17)20-11-13-3-4-13/h2,5,13,15-17H,3-4,6-11H2,1H3/t15-,16+,17+/m0/s1
InChIKeyLHVZQGXSCLYCLR-GVDBMIGSSA-N
XLogP3.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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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Related Compounds

(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380458
2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380647
[(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
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795449
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380608
(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365468
5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647917
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673
(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
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365907
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (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) is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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 (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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](OCC4CC4)CC[C@@H]32)s1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is LHVZQGXSCLYCLR-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12-2-5-14(21-12)10-18-8-9-19-17-15(18)6-7-16(17)20-11-13-3-4-13/h2,5,13,15-17H,3-4,6-11H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 307.46 g/mol, XLogP of 3.21, 5 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)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).