2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

C23H29N3O3S — CID 97440726

IUPAC2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OCC2(CCN(Cc3cccnc3)CC2)CN1CC1CC1
InChIInChI=1S/C23H29N3O3S/c27-30(28)22-6-2-1-5-21(22)29-18-23(17-26(30)16-19-7-8-19)9-12-25(13-10-23)15-20-4-3-11-24-14-20/h1-6,11,14,19H,7-10,12-13,15-18H2
InChIKeyBCIRSCFXLAPDBE-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.16
Rot. Bonds4

About 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (PubChem CID 97440726) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
PubChem CID97440726
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OCC2(CCN(Cc3cccnc3)CC2)CN1CC1CC1
InChIInChI=1S/C23H29N3O3S/c27-30(28)22-6-2-1-5-21(22)29-18-23(17-26(30)16-19-7-8-19)9-12-25(13-10-23)15-20-4-3-11-24-14-20/h1-6,11,14,19H,7-10,12-13,15-18H2
InChIKeyBCIRSCFXLAPDBE-UHFFFAOYSA-N
XLogP3.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361144
2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440667
(1R,11R)-10-(cyclopropylmethyl)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779268
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155869161
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155831877
[2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860267
(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779389
1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155825753
2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
CID 97441405
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (CID 97440726) is 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)c2ccccc2OCC2(CCN(Cc3cccnc3)CC2)CN1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is BCIRSCFXLAPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-30(28)22-6-2-1-5-21(22)29-18-23(17-26(30)16-19-7-8-19)9-12-25(13-10-23)15-20-4-3-11-24-14-20/h1-6,11,14,19H,7-10,12-13,15-18H2.
What are the key properties of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 427.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 97440726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).