(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide

C22H23N3O5S — CID 31363979

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H23N3O5S/c1-24(14-15-8-9-18-19(13-15)30-12-11-29-18)22(26)17-6-4-10-25(17)21-16-5-2-3-7-20(16)31(27,28)23-21/h2-3,5,7-9,13,17H,4,6,10-12,14H2,1H3/t17-/m0/s1
InChIKeyQBKKCWMHEGEDTE-KRWDZBQOSA-N
MW441.51 g/mol
LogP2.03
Rot. Bonds3

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 31363979) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
PubChem CID31363979
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H23N3O5S/c1-24(14-15-8-9-18-19(13-15)30-12-11-29-18)22(26)17-6-4-10-25(17)21-16-5-2-3-7-20(16)31(27,28)23-21/h2-3,5,7-9,13,17H,4,6,10-12,14H2,1H3/t17-/m0/s1
InChIKeyQBKKCWMHEGEDTE-KRWDZBQOSA-N
XLogP2.03
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 55942833
(2S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 41367928
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 55943119
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 38274097
N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119653830
N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
CID 119658559
[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(furan-2-carbonyl)-N-methylpiperidine-2-carboxamide
CID 55973868
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 31425010
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 42887583
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide (CID 31363979) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is QBKKCWMHEGEDTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-24(14-15-8-9-18-19(13-15)30-12-11-29-18)22(26)17-6-4-10-25(17)21-16-5-2-3-7-20(16)31(27,28)23-21/h2-3,5,7-9,13,17H,4,6,10-12,14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 31363979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).