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

C20H26N2O2S — CID 15730149

IUPAC6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C(=O)CC2C(=O)N1CCSCC1CN1CCCC1
InChIInChI=1S/C20H26N2O2S/c1-14-4-5-16-17(10-14)19(23)11-18(16)20(24)22-8-9-25-13-15(22)12-21-6-2-3-7-21/h4-5,10,15,18H,2-3,6-9,11-13H2,1H3
InChIKeyNNUZJGPBPQABIM-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.70
Rot. Bonds3

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

6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 15730149) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID15730149
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C(=O)CC2C(=O)N1CCSCC1CN1CCCC1
InChIInChI=1S/C20H26N2O2S/c1-14-4-5-16-17(10-14)19(23)11-18(16)20(24)22-8-9-25-13-15(22)12-21-6-2-3-7-21/h4-5,10,15,18H,2-3,6-9,11-13H2,1H3
InChIKeyNNUZJGPBPQABIM-UHFFFAOYSA-N
XLogP2.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethyl]-indan-1-one
CID 10359931
(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915119
3-[3-(Pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 18914969
6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18915006
5,6-Difluoro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915082
5,6-Difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915104
3-[2-(Pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 139777082
3-[3-(2-Iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 174251261
5,6-Difluoro-3-(3-methyl-3-pyrrolidin-1-ylthiomorpholine-4-carbonyl)-2,3-dihydroinden-1-one
CID 177712843
3-[2-(Pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132412
6-Methyl-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132413
6-Methyl-3-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730157

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 15730149) is 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is Cc1ccc2c(c1)C(=O)CC2C(=O)N1CCSCC1CN1CCCC1.
What is the InChIKey of 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is NNUZJGPBPQABIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-14-4-5-16-17(10-14)19(23)11-18(16)20(24)22-8-9-25-13-15(22)12-21-6-2-3-7-21/h4-5,10,15,18H,2-3,6-9,11-13H2,1H3.
What are the key properties of 6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
6-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 358.51 g/mol, XLogP of 2.70, 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-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 15730149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).