(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone

C20H28N2OS — CID 18915119

IUPAC(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
SMILESCc1ccc2c(c1)CCC2C(=O)N1CCSCC1CN1CCCC1
InChIInChI=1S/C20H28N2OS/c1-15-4-6-18-16(12-15)5-7-19(18)20(23)22-10-11-24-14-17(22)13-21-8-2-3-9-21/h4,6,12,17,19H,2-3,5,7-11,13-14H2,1H3
InChIKeyOQTDBMRWRKMSQV-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.06
Rot. Bonds3

About (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone

(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone (PubChem CID 18915119) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
PubChem CID18915119
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
SMILESCc1ccc2c(c1)CCC2C(=O)N1CCSCC1CN1CCCC1
InChIInChI=1S/C20H28N2OS/c1-15-4-6-18-16(12-15)5-7-19(18)20(23)22-10-11-24-14-17(22)13-21-8-2-3-9-21/h4,6,12,17,19H,2-3,5,7-11,13-14H2,1H3
InChIKeyOQTDBMRWRKMSQV-UHFFFAOYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The IUPAC name of (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone (CID 18915119) is (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone.
What is the SMILES notation for (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The canonical SMILES for (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone is Cc1ccc2c(c1)CCC2C(=O)N1CCSCC1CN1CCCC1.
What is the InChIKey of (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The InChIKey is OQTDBMRWRKMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-15-4-6-18-16(12-15)5-7-19(18)20(23)22-10-11-24-14-17(22)13-21-8-2-3-9-21/h4,6,12,17,19H,2-3,5,7-11,13-14H2,1H3.
What are the key properties of (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone has a molecular weight of 344.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone is sourced from PubChem (CID 18915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).