(2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide

C24H25N3OS — CID 8998137

IUPAC(2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCC(C)c1ccc([C@H](N[C@H](C)C(=O)Nc2ccccc2C#N)c2cccs2)cc1
InChIInChI=1S/C24H25N3OS/c1-16(2)18-10-12-19(13-11-18)23(22-9-6-14-29-22)26-17(3)24(28)27-21-8-5-4-7-20(21)15-25/h4-14,16-17,23,26H,1-3H3,(H,27,28)/t17-,23+/m1/s1
InChIKeyWYRJPRNNDZVSIB-HXOBKFHXSA-N
MW403.55 g/mol
LogP5.45
Rot. Bonds7

About (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide

(2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide (PubChem CID 8998137) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide
PubChem CID8998137
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name(2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCC(C)c1ccc([C@H](N[C@H](C)C(=O)Nc2ccccc2C#N)c2cccs2)cc1
InChIInChI=1S/C24H25N3OS/c1-16(2)18-10-12-19(13-11-18)23(22-9-6-14-29-22)26-17(3)24(28)27-21-8-5-4-7-20(21)15-25/h4-14,16-17,23,26H,1-3H3,(H,27,28)/t17-,23+/m1/s1
InChIKeyWYRJPRNNDZVSIB-HXOBKFHXSA-N
XLogP5.45
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-phenylphenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051044
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084
(2R)-N-(4-cyanophenyl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769334
(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
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
2-[[phenyl(thiophen-2-yl)methyl]amino]propanoic acid
CID 66172307
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9052433
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052115
(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8769313
(2S)-N-(3-methylphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052277
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The IUPAC name of (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide (CID 8998137) is (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide is CC(C)c1ccc([C@H](N[C@H](C)C(=O)Nc2ccccc2C#N)c2cccs2)cc1.
What is the InChIKey of (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The InChIKey is WYRJPRNNDZVSIB-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-16(2)18-10-12-19(13-11-18)23(22-9-6-14-29-22)26-17(3)24(28)27-21-8-5-4-7-20(21)15-25/h4-14,16-17,23,26H,1-3H3,(H,27,28)/t17-,23+/m1/s1.
What are the key properties of (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
(2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide has a molecular weight of 403.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanophenyl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propanamide is sourced from PubChem (CID 8998137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).