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

C20H25NO4S — CID 124789517

IUPAC[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CC2(C[C@H](OCC3CC3)CS2)C1
InChIInChI=1S/C20H25NO4S/c22-19(15-4-5-17-18(8-15)24-7-1-6-23-17)21-12-20(13-21)9-16(11-26-20)25-10-14-2-3-14/h4-5,8,14,16H,1-3,6-7,9-13H2/t16-/m0/s1
InChIKeyINIFFIIQKITVAB-INIZCTEOSA-N
MW375.49 g/mol
LogP2.97
Rot. Bonds4

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

[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 124789517) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID124789517
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CC2(C[C@H](OCC3CC3)CS2)C1
InChIInChI=1S/C20H25NO4S/c22-19(15-4-5-17-18(8-15)24-7-1-6-23-17)21-12-20(13-21)9-16(11-26-20)25-10-14-2-3-14/h4-5,8,14,16H,1-3,6-7,9-13H2/t16-/m0/s1
InChIKeyINIFFIIQKITVAB-INIZCTEOSA-N
XLogP2.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.97
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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 124802173
[(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
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 124815222
(3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124796560
[(7R)-7-(cyclopentylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 124787822
[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylfuran-3-yl)methanone
CID 124806536
(5-methylfuran-2-yl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131648180
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone
CID 124821881
(3-methyl-1,2-oxazol-5-yl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124913052

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 124789517) is [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)N1CC2(C[C@H](OCC3CC3)CS2)C1.
What is the InChIKey of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is INIFFIIQKITVAB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25NO4S/c22-19(15-4-5-17-18(8-15)24-7-1-6-23-17)21-12-20(13-21)9-16(11-26-20)25-10-14-2-3-14/h4-5,8,14,16H,1-3,6-7,9-13H2/t16-/m0/s1.
What are the key properties of [(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
[(7S)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 375.49 g/mol, XLogP of 2.97, 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]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 124789517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).