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

C20H26N2O2S — CID 18914997

IUPAC5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O
InChIInChI=1S/C20H26N2O2S/c1-14-4-5-16-17(10-14)18(11-19(16)23)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
InChIKeySGCRDWDXQPRDTM-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.70
Rot. Bonds3

About 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18914997) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18914997
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O
InChIInChI=1S/C20H26N2O2S/c1-14-4-5-16-17(10-14)18(11-19(16)23)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
InChIKeySGCRDWDXQPRDTM-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18914997) is 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is Cc1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O.
What is the InChIKey of 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is SGCRDWDXQPRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-14-4-5-16-17(10-14)18(11-19(16)23)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 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
5-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 5-methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18914997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).