(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide

C21H28N3O2S+ — CID 11944184

IUPAC(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C21H27N3O2S/c1-15-8-10-17(11-9-15)22-20(25)14-23(3)21(26)16(2)24-12-4-6-18(24)19-7-5-13-27-19/h5,7-11,13,16,18H,4,6,12,14H2,1-3H3,(H,22,25)/p+1/t16-,18+/m0/s1
InChIKeyXANUHGVNBZHVBH-FUHWJXTLSA-O
MW386.54 g/mol
LogP2.26
Rot. Bonds6

About (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide

(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11944184) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
PubChem CID11944184
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Name(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C21H27N3O2S/c1-15-8-10-17(11-9-15)22-20(25)14-23(3)21(26)16(2)24-12-4-6-18(24)19-7-5-13-27-19/h5,7-11,13,16,18H,4,6,12,14H2,1-3H3,(H,22,25)/p+1/t16-,18+/m0/s1
InChIKeyXANUHGVNBZHVBH-FUHWJXTLSA-O
XLogP2.26
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11928199
(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
CID 11944114
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8902549
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051577
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 9446564
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725879
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide (CID 11944184) is (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCC[C@@H]2c2cccs2)cc1.
What is the InChIKey of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is XANUHGVNBZHVBH-FUHWJXTLSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-15-8-10-17(11-9-15)22-20(25)14-23(3)21(26)16(2)24-12-4-6-18(24)19-7-5-13-27-19/h5,7-11,13,16,18H,4,6,12,14H2,1-3H3,(H,22,25)/p+1/t16-,18+/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 386.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11944184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).