(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C25H26N2OS — CID 8773904

IUPAC(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](N[C@H]2CCSc3ccccc32)c2ccccc2)c1
InChIInChI=1S/C25H26N2OS/c1-17-12-13-18(2)22(16-17)27-25(28)24(19-8-4-3-5-9-19)26-21-14-15-29-23-11-7-6-10-20(21)23/h3-13,16,21,24,26H,14-15H2,1-2H3,(H,27,28)/t21-,24-/m0/s1
InChIKeyLCOZLXCMIGAHON-URXFXBBRSA-N
MW402.56 g/mol
LogP5.81
Rot. Bonds5

About (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 8773904) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID8773904
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](N[C@H]2CCSc3ccccc32)c2ccccc2)c1
InChIInChI=1S/C25H26N2OS/c1-17-12-13-18(2)22(16-17)27-25(28)24(19-8-4-3-5-9-19)26-21-14-15-29-23-11-7-6-10-20(21)23/h3-13,16,21,24,26H,14-15H2,1-2H3,(H,27,28)/t21-,24-/m0/s1
InChIKeyLCOZLXCMIGAHON-URXFXBBRSA-N
XLogP5.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-phenylacetamide
CID 8009326
2-[(1-benzylpiperidin-4-yl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 4795826
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
(2S)-N-(4-methylphenyl)-2-phenyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 2560664
(2R)-N-(4-methylphenyl)-2-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 2560661
N-(2,5-dimethylphenyl)-2-phenyl-2-(propylamino)acetamide
CID 4781429
(2R)-N-(2,5-dimethylphenyl)-2-(2-methylpropylamino)-2-phenylacetamide
CID 2396119
(2R)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 2442837
(2S)-N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]-2-phenylacetamide
CID 7928830
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
CID 8773835
(2R)-N-(2,5-dimethylphenyl)-2-(2-methoxyanilino)-2-phenylacetamide
CID 9345391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 8773904) is (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](N[C@H]2CCSc3ccccc32)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is LCOZLXCMIGAHON-URXFXBBRSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-17-12-13-18(2)22(16-17)27-25(28)24(19-8-4-3-5-9-19)26-21-14-15-29-23-11-7-6-10-20(21)23/h3-13,16,21,24,26H,14-15H2,1-2H3,(H,27,28)/t21-,24-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 402.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 8773904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).