[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone

C22H26N4O4S — CID 131668777

IUPAC[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C22H26N4O4S/c27-21(24-12-5-6-13-24)25-14-10-22(16-25)17-26(15-18-7-3-4-11-23-18)31(28,29)20-9-2-1-8-19(20)30-22/h1-4,7-9,11H,5-6,10,12-17H2
InChIKeyNIMPMLMQUDLISB-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.33
Rot. Bonds2

About [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone

[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone (PubChem CID 131668777) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone
PubChem CID131668777
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C22H26N4O4S/c27-21(24-12-5-6-13-24)25-14-10-22(16-25)17-26(15-18-7-3-4-11-23-18)31(28,29)20-9-2-1-8-19(20)30-22/h1-4,7-9,11H,5-6,10,12-17H2
InChIKeyNIMPMLMQUDLISB-UHFFFAOYSA-N
XLogP2.33
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131671247
1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155846755
cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131668764
2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155852495
N-methyl-N-(pyridin-2-ylmethyl)-9-(pyrrolidine-1-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075221
2-(pyridin-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745254
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450463
morpholin-4-yl-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97450345
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
[(3R,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97420069
[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97419892
[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97371127

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone (CID 131668777) is [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCC2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2.
What is the InChIKey of [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NIMPMLMQUDLISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c27-21(24-12-5-6-13-24)25-14-10-22(16-25)17-26(15-18-7-3-4-11-23-18)31(28,29)20-9-2-1-8-19(20)30-22/h1-4,7-9,11H,5-6,10,12-17H2.
What are the key properties of [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone?
[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.54 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 131668777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).