(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide

C21H26N4O5S — CID 97185762

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H26N4O5S/c1-14-11-20(25(23-14)16-6-10-31(27,28)13-16)22-21(26)24-7-2-3-17(24)15-4-5-18-19(12-15)30-9-8-29-18/h4-5,11-12,16-17H,2-3,6-10,13H2,1H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyLVYUUNDQJAITQM-IAGOWNOFSA-N
MW446.53 g/mol
LogP2.69
Rot. Bonds3

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 97185762) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID97185762
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H26N4O5S/c1-14-11-20(25(23-14)16-6-10-31(27,28)13-16)22-21(26)24-7-2-3-17(24)15-4-5-18-19(12-15)30-9-8-29-18/h4-5,11-12,16-17H,2-3,6-10,13H2,1H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyLVYUUNDQJAITQM-IAGOWNOFSA-N
XLogP2.69
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 118793979
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55465671
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 51116442
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide
CID 139003270
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 93070340

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide (CID 97185762) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide is Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is LVYUUNDQJAITQM-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-14-11-20(25(23-14)16-6-10-31(27,28)13-16)22-21(26)24-7-2-3-17(24)15-4-5-18-19(12-15)30-9-8-29-18/h4-5,11-12,16-17H,2-3,6-10,13H2,1H3,(H,22,26)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97185762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).