(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide

C24H27N3O2S — CID 9051577

IUPAC(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C24H27N3O2S/c1-17-11-13-20(14-12-17)26-22(28)16-27(3)24(29)18(2)25-23(21-10-7-15-30-21)19-8-5-4-6-9-19/h4-15,18,23,25H,16H2,1-3H3,(H,26,28)/t18-,23+/m1/s1
InChIKeyXHQYKUYOCQZTJD-JPYJTQIMSA-N
MW421.57 g/mol
LogP4.22
Rot. Bonds8

About (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide

(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide (PubChem CID 9051577) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
PubChem CID9051577
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C24H27N3O2S/c1-17-11-13-20(14-12-17)26-22(28)16-27(3)24(29)18(2)25-23(21-10-7-15-30-21)19-8-5-4-6-9-19/h4-15,18,23,25H,16H2,1-3H3,(H,26,28)/t18-,23+/m1/s1
InChIKeyXHQYKUYOCQZTJD-JPYJTQIMSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide with MolForge

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Related Compounds

2-[methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]amino]-N-(4-methylphenyl)acetamide
CID 8786221
(2R)-N-(4-acetamidophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051953
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9306615
2-[[phenyl(thiophen-2-yl)methyl]amino]propanoic acid
CID 66172307
(2R)-N-(4-chlorophenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051206
4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide
CID 9051191
2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 8867924
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46614583
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
N-(4-methylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392626
2-[methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 9347465

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide (CID 9051577) is (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N[C@@H](c2ccccc2)c2cccs2)cc1.
What is the InChIKey of (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide?
The InChIKey is XHQYKUYOCQZTJD-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17-11-13-20(14-12-17)26-22(28)16-27(3)24(29)18(2)25-23(21-10-7-15-30-21)19-8-5-4-6-9-19/h4-15,18,23,25H,16H2,1-3H3,(H,26,28)/t18-,23+/m1/s1.
What are the key properties of (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide?
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide has a molecular weight of 421.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide is sourced from PubChem (CID 9051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).