[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C19H23NO4S — CID 124802173

IUPAC[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)N1CC2(C[C@H](OCC3CC3)CS2)C1
InChIInChI=1S/C19H23NO4S/c21-18(15-2-1-3-16-17(15)23-7-6-22-16)20-11-19(12-20)8-14(10-25-19)24-9-13-4-5-13/h1-3,13-14H,4-12H2/t14-/m0/s1
InChIKeyUZBAQODXGKXUFX-AWEZNQCLSA-N
MW361.46 g/mol
LogP2.58
Rot. Bonds4

About [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 124802173) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID124802173
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)N1CC2(C[C@H](OCC3CC3)CS2)C1
InChIInChI=1S/C19H23NO4S/c21-18(15-2-1-3-16-17(15)23-7-6-22-16)20-11-19(12-20)8-14(10-25-19)24-9-13-4-5-13/h1-3,13-14H,4-12H2/t14-/m0/s1
InChIKeyUZBAQODXGKXUFX-AWEZNQCLSA-N
XLogP2.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 124789517
(2-methoxy-3-pyridinyl)-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124791148
(2-methoxy-3-pyridinyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124791149
[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylfuran-3-yl)methanone
CID 124806536
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone
CID 124790834
(3-fluorophenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131677662
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 133142311
[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(5-cyclopropyl-1,2-oxazol-3-yl)methanone
CID 124793702
(5-methylfuran-2-yl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131648180
7-(cyclopropylmethoxy)-N,N-dimethyl-5-thia-2-azaspiro[3.4]octane-2-carboxamide
CID 131661234
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone
CID 124791159

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 124802173) is [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)N1CC2(C[C@H](OCC3CC3)CS2)C1.
What is the InChIKey of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is UZBAQODXGKXUFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO4S/c21-18(15-2-1-3-16-17(15)23-7-6-22-16)20-11-19(12-20)8-14(10-25-19)24-9-13-4-5-13/h1-3,13-14H,4-12H2/t14-/m0/s1.
What are the key properties of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 361.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 124802173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).