1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide

C17H20N4O3S — CID 118740597

IUPAC1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccncc3)CC2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-2-1-7-19-16(15)24-17(13-20-25)5-10-21(11-6-17)12-14-3-8-18-9-4-14/h1-4,7-9,20H,5-6,10-13H2
InChIKeyGKONMPAMRHYMQZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.18
Rot. Bonds2

About 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide

1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide (PubChem CID 118740597) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
PubChem CID118740597
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccncc3)CC2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-2-1-7-19-16(15)24-17(13-20-25)5-10-21(11-6-17)12-14-3-8-18-9-4-14/h1-4,7-9,20H,5-6,10-13H2
InChIKeyGKONMPAMRHYMQZ-UHFFFAOYSA-N
XLogP1.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361144
7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
CID 146372436
1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 171922080
CID 134787908
CID 134787908
1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361143
[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methanamine
CID 118760264
(3S)-3-[(3-fluoro-2-pyridinyl)oxy]-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419260
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide (CID 118740597) is 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCN(Cc3ccncc3)CC2)Oc2ncccc21.
What is the InChIKey of 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is GKONMPAMRHYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-25(23)15-2-1-7-19-16(15)24-17(13-20-25)5-10-21(11-6-17)12-14-3-8-18-9-4-14/h1-4,7-9,20H,5-6,10-13H2.
What are the key properties of 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 360.44 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 118740597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).