(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide

C20H21N3O3S — CID 40799838

IUPAC(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O3S/c1-13(19(24)22-20-15(12-21)6-10-27-20)23-7-2-3-16(23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-11,13,16H,2-3,7-9H2,1H3,(H,22,24)/t13-,16-/m1/s1
InChIKeyABPCOVJZOJIIAR-CZUORRHYSA-N
MW383.47 g/mol
LogP3.56
Rot. Bonds4

About (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide

(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide (PubChem CID 40799838) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
PubChem CID40799838
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O3S/c1-13(19(24)22-20-15(12-21)6-10-27-20)23-7-2-3-16(23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-11,13,16H,2-3,7-9H2,1H3,(H,22,24)/t13-,16-/m1/s1
InChIKeyABPCOVJZOJIIAR-CZUORRHYSA-N
XLogP3.56
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943714
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943754
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943722
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
CID 124838819
ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 42927144
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4855852
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-cyanothiophen-2-yl)propanamide
CID 9445061
N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide
CID 42926962
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95569836
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2397612

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide (CID 40799838) is (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide is C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is ABPCOVJZOJIIAR-CZUORRHYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(19(24)22-20-15(12-21)6-10-27-20)23-7-2-3-16(23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-11,13,16H,2-3,7-9H2,1H3,(H,22,24)/t13-,16-/m1/s1.
What are the key properties of (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide?
(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 40799838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).