2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide

C18H27N3O2S — CID 167949842

IUPAC2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide
SMILESCSCC(=O)NC1CCN(C(=O)c2cc3c([nH]2)CCCC3)C(C)C1
InChIInChI=1S/C18H27N3O2S/c1-12-9-14(19-17(22)11-24-2)7-8-21(12)18(23)16-10-13-5-3-4-6-15(13)20-16/h10,12,14,20H,3-9,11H2,1-2H3,(H,19,22)
InChIKeyARGNQLCGEHQELI-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.37
Rot. Bonds4

About 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide

2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide (PubChem CID 167949842) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide
PubChem CID167949842
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide
SMILESCSCC(=O)NC1CCN(C(=O)c2cc3c([nH]2)CCCC3)C(C)C1
InChIInChI=1S/C18H27N3O2S/c1-12-9-14(19-17(22)11-24-2)7-8-21(12)18(23)16-10-13-5-3-4-6-15(13)20-16/h10,12,14,20H,3-9,11H2,1-2H3,(H,19,22)
InChIKeyARGNQLCGEHQELI-UHFFFAOYSA-N
XLogP2.37
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide (CID 167949842) is 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide is CSCC(=O)NC1CCN(C(=O)c2cc3c([nH]2)CCCC3)C(C)C1.
What is the InChIKey of 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is ARGNQLCGEHQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-9-14(19-17(22)11-24-2)7-8-21(12)18(23)16-10-13-5-3-4-6-15(13)20-16/h10,12,14,20H,3-9,11H2,1-2H3,(H,19,22).
What are the key properties of 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide?
2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 349.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 167949842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).