(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C15H23N3O4S — CID 97365882

IUPAC(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cnc(S(=O)(=O)N2CCO[C@H]3[C@@H](OCC4CC4)CC[C@@H]32)c1
InChIInChI=1S/C15H23N3O4S/c1-17-8-14(16-10-17)23(19,20)18-6-7-21-15-12(18)4-5-13(15)22-9-11-2-3-11/h8,10-13,15H,2-7,9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyYYLLQDCYNBYEMX-KCQAQPDRSA-N
MW341.43 g/mol
LogP0.77
Rot. Bonds5

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

(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365882) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365882
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cnc(S(=O)(=O)N2CCO[C@H]3[C@@H](OCC4CC4)CC[C@@H]32)c1
InChIInChI=1S/C15H23N3O4S/c1-17-8-14(16-10-17)23(19,20)18-6-7-21-15-12(18)4-5-13(15)22-9-11-2-3-11/h8,10-13,15H,2-7,9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyYYLLQDCYNBYEMX-KCQAQPDRSA-N
XLogP0.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365230
(4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365275
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365417
(3R,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366117
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366128
(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-(2-methylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387786
(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461477
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461536
(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125255672
2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 125256945
1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 97359979
(4aS,7S,7aS)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365157

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365882) is (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1cnc(S(=O)(=O)N2CCO[C@H]3[C@@H](OCC4CC4)CC[C@@H]32)c1.
What is the InChIKey of (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is YYLLQDCYNBYEMX-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-17-8-14(16-10-17)23(19,20)18-6-7-21-15-12(18)4-5-13(15)22-9-11-2-3-11/h8,10-13,15H,2-7,9H2,1H3/t12-,13-,15+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 341.43 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).