(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide

C21H27N3O2S — CID 9042725

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O2S/c1-14-7-4-8-15(2)20(14)23-19(25)13-22-21(26)16(3)24-11-5-9-17(24)18-10-6-12-27-18/h4,6-8,10,12,16-17H,5,9,11,13H2,1-3H3,(H,22,26)(H,23,25)/t16-,17-/m0/s1
InChIKeyMUFAMUXOGVQUJP-IRXDYDNUSA-N
MW385.53 g/mol
LogP3.65
Rot. Bonds6

About (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide (PubChem CID 9042725) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
PubChem CID9042725
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O2S/c1-14-7-4-8-15(2)20(14)23-19(25)13-22-21(26)16(3)24-11-5-9-17(24)18-10-6-12-27-18/h4,6-8,10,12,16-17H,5,9,11,13H2,1-3H3,(H,22,26)(H,23,25)/t16-,17-/m0/s1
InChIKeyMUFAMUXOGVQUJP-IRXDYDNUSA-N
XLogP3.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
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(2R)-N-pyrimidin-2-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
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N-(3,4-difluorophenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
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(2S)-N-(3-cyanophenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
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(2S)-N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide (CID 9042725) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
The InChIKey is MUFAMUXOGVQUJP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14-7-4-8-15(2)20(14)23-19(25)13-22-21(26)16(3)24-11-5-9-17(24)18-10-6-12-27-18/h4,6-8,10,12,16-17H,5,9,11,13H2,1-3H3,(H,22,26)(H,23,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide has a molecular weight of 385.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide is sourced from PubChem (CID 9042725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).