[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone

C20H21N3O3S — CID 134070007

IUPAC[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(C1)c1ccccc1S(=O)(=O)N2CC1CC1
InChIInChI=1S/C20H21N3O3S/c24-19(16-7-10-21-11-8-16)22-12-9-20(14-22)17-3-1-2-4-18(17)27(25,26)23(20)13-15-5-6-15/h1-4,7-8,10-11,15H,5-6,9,12-14H2
InChIKeyQYDBNCNCVBDNPV-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.24
Rot. Bonds3

About [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone

[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone (PubChem CID 134070007) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
PubChem CID134070007
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(C1)c1ccccc1S(=O)(=O)N2CC1CC1
InChIInChI=1S/C20H21N3O3S/c24-19(16-7-10-21-11-8-16)22-12-9-20(14-22)17-3-1-2-4-18(17)27(25,26)23(20)13-15-5-6-15/h1-4,7-8,10-11,15H,5-6,9,12-14H2
InChIKeyQYDBNCNCVBDNPV-UHFFFAOYSA-N
XLogP2.24
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-3-ylmethanone
CID 131649120
2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070009
(2-methoxyphenyl)-[(3S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]methanone
CID 97438797
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
[(2R)-1-(cyclopropylmethyl)-2-(ethoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone
CID 97474856
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N,N-dimethyl-2-[1'-(pyridine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131649138
[(5S)-1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl]-pyridin-4-ylmethanone
CID 95043573
[3-ethyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91925174
[1-(oxolan-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-pyridin-3-ylmethanone
CID 134078028
[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 95224033
(5S)-9-methyl-6-prop-2-enyl-2-(pyridine-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-10-one
CID 97495229

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone (CID 134070007) is [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC2(C1)c1ccccc1S(=O)(=O)N2CC1CC1.
What is the InChIKey of [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The InChIKey is QYDBNCNCVBDNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-19(16-7-10-21-11-8-16)22-12-9-20(14-22)17-3-1-2-4-18(17)27(25,26)23(20)13-15-5-6-15/h1-4,7-8,10-11,15H,5-6,9,12-14H2.
What are the key properties of [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone has a molecular weight of 383.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 134070007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).