N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C23H30N4O4S — CID 123834131

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2nccs2)C1
InChIInChI=1S/C23H30N4O4S/c28-21(16-3-4-19-20(13-16)31-11-10-30-19)18(15-26-7-1-2-8-26)25-22(29)17-5-9-27(14-17)23-24-6-12-32-23/h3-4,6,12-13,17-18,21,28H,1-2,5,7-11,14-15H2,(H,25,29)
InChIKeyVBGPLWDMSYZRGO-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.05
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 123834131) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID123834131
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2nccs2)C1
InChIInChI=1S/C23H30N4O4S/c28-21(16-3-4-19-20(13-16)31-11-10-30-19)18(15-26-7-1-2-8-26)25-22(29)17-5-9-27(14-17)23-24-6-12-32-23/h3-4,6,12-13,17-18,21,28H,1-2,5,7-11,14-15H2,(H,25,29)
InChIKeyVBGPLWDMSYZRGO-UHFFFAOYSA-N
XLogP2.05
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 134279748
1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058059
1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123868072
(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 118058387
1-cyclohexyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058346
(3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide
CID 134279752
1-butyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123938466
1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058257
(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide
CID 118058472
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 122555637
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 123966759
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 59530965

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 123834131) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2nccs2)C1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is VBGPLWDMSYZRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c28-21(16-3-4-19-20(13-16)31-11-10-30-19)18(15-26-7-1-2-8-26)25-22(29)17-5-9-27(14-17)23-24-6-12-32-23/h3-4,6,12-13,17-18,21,28H,1-2,5,7-11,14-15H2,(H,25,29).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123834131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).