(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C27H31ClN2O3S — CID 142601856

About (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601856) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 142601856
• Molecular Formula: C27H31ClN2O3S
• Molecular Weight: 499.08 g/mol
• Exact Mass: 498.17
• IUPAC Name: (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CSCC(=O)N1CC=C(c2ccc3c(c2)C(N(C)C(=O)OCc2cc(C)cc(Cl)c2)CC3)CC1
• InChI: InChI=1S/C27H31ClN2O3S/c1-18-12-19(14-23(28)13-18)16-33-27(32)29(2)25-7-6-21-4-5-22(15-24(21)25)20-8-10-30(11-9-20)26(31)17-34-3/h4-5,8,12-15,25H,6-7,9-11,16-17H2,1-3H3
• InChIKey: YQSNCJGPYMNAEP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.08
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601856) is (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CSCC(=O)N1CC=C(c2ccc3c(c2)C(N(C)C(=O)OCc2cc(C)cc(Cl)c2)CC3)CC1.

What is the InChIKey of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is YQSNCJGPYMNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/c1-18-12-19(14-23(28)13-18)16-33-27(32)29(2)25-7-6-21-4-5-22(15-24(21)25)20-8-10-30(11-9-20)26(31)17-34-3/h4-5,8,12-15,25H,6-7,9-11,16-17H2,1-3H3.

What are the key properties of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 499.08 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-(2-methylsulfanylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142601856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).