6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

C21H28N2O2S — CID 18914964

IUPAC6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C(=O)CC2C(=O)N1CCSCC1CN1CCCCC1
InChIInChI=1S/C21H28N2O2S/c1-15-5-6-17-18(11-15)20(24)12-19(17)21(25)23-9-10-26-14-16(23)13-22-7-3-2-4-8-22/h5-6,11,16,19H,2-4,7-10,12-14H2,1H3
InChIKeyKFHKWNDNFYEXLA-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.09
Rot. Bonds3

About 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18914964) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18914964
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C(=O)CC2C(=O)N1CCSCC1CN1CCCCC1
InChIInChI=1S/C21H28N2O2S/c1-15-5-6-17-18(11-15)20(24)12-19(17)21(25)23-9-10-26-14-16(23)13-22-7-3-2-4-8-22/h5-6,11,16,19H,2-4,7-10,12-14H2,1H3
InChIKeyKFHKWNDNFYEXLA-UHFFFAOYSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18914964) is 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is Cc1ccc2c(c1)C(=O)CC2C(=O)N1CCSCC1CN1CCCCC1.
What is the InChIKey of 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is KFHKWNDNFYEXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-5-6-17-18(11-15)20(24)12-19(17)21(25)23-9-10-26-14-16(23)13-22-7-3-2-4-8-22/h5-6,11,16,19H,2-4,7-10,12-14H2,1H3.
What are the key properties of 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 372.53 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18914964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).