2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide

C21H24N2OS — CID 36678801

IUPAC2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CN(C)[C@H]1CCc2ccccc21
InChIInChI=1S/C21H24N2OS/c1-3-14-25-20-11-7-6-10-18(20)22-21(24)15-23(2)19-13-12-16-8-4-5-9-17(16)19/h3-11,19H,1,12-15H2,2H3,(H,22,24)/t19-/m0/s1
InChIKeyZAYIECMNEXXRPQ-IBGZPJMESA-N
MW352.50 g/mol
LogP4.52
Rot. Bonds7

About 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide

2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide (PubChem CID 36678801) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
PubChem CID36678801
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CN(C)[C@H]1CCc2ccccc21
InChIInChI=1S/C21H24N2OS/c1-3-14-25-20-11-7-6-10-18(20)22-21(24)15-23(2)19-13-12-16-8-4-5-9-17(16)19/h3-11,19H,1,12-15H2,2H3,(H,22,24)/t19-/m0/s1
InChIKeyZAYIECMNEXXRPQ-IBGZPJMESA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-naphthalen-1-ylacetamide
CID 36674335
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]acetamide
CID 55533983
2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(4-methylphenyl)acetamide
CID 36674283
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
N-[4-(difluoromethylsulfonyl)phenyl]-2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]acetamide
CID 55534372
N-(2-chlorophenyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9260612
N-(2-bromo-4-methylphenyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]acetamide
CID 36675023
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-ethylacetamide
CID 134043159
2-[[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 36679237
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
N-(2-acetylphenyl)-2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetamide
CID 43025249
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 134052147

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide (CID 36678801) is 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide is C=CCSc1ccccc1NC(=O)CN(C)[C@H]1CCc2ccccc21.
What is the InChIKey of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The InChIKey is ZAYIECMNEXXRPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2OS/c1-3-14-25-20-11-7-6-10-18(20)22-21(24)15-23(2)19-13-12-16-8-4-5-9-17(16)19/h3-11,19H,1,12-15H2,2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide has a molecular weight of 352.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide is sourced from PubChem (CID 36678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).