2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C24H30N2O3S — CID 47056938

IUPAC2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(CN(CC(=O)N(C)C2CCS(=O)(=O)C2)C2CCc3ccccc32)cc1
InChIInChI=1S/C24H30N2O3S/c1-18-7-9-19(10-8-18)15-26(23-12-11-20-5-3-4-6-22(20)23)16-24(27)25(2)21-13-14-30(28,29)17-21/h3-10,21,23H,11-17H2,1-2H3
InChIKeyLWJPZEISRBKOSB-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.13
Rot. Bonds6

About 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 47056938) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID47056938
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(CN(CC(=O)N(C)C2CCS(=O)(=O)C2)C2CCc3ccccc32)cc1
InChIInChI=1S/C24H30N2O3S/c1-18-7-9-19(10-8-18)15-26(23-12-11-20-5-3-4-6-22(20)23)16-24(27)25(2)21-13-14-30(28,29)17-21/h3-10,21,23H,11-17H2,1-2H3
InChIKeyLWJPZEISRBKOSB-UHFFFAOYSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60514088
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-propylacetamide
CID 60514069
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60510407
N-(1-cyanocyclopentyl)-2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]acetamide
CID 47056936
2-[benzyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113150439
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide
CID 94820526
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
CID 51730947
N-(3-cyanothiophen-2-yl)-2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]acetamide
CID 55840782
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 134043061

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 47056938) is 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is Cc1ccc(CN(CC(=O)N(C)C2CCS(=O)(=O)C2)C2CCc3ccccc32)cc1.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is LWJPZEISRBKOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-18-7-9-19(10-8-18)15-26(23-12-11-20-5-3-4-6-22(20)23)16-24(27)25(2)21-13-14-30(28,29)17-21/h3-10,21,23H,11-17H2,1-2H3.
What are the key properties of 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 426.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 47056938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).