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

C22H30N2O2S — CID 18915034

IUPAC5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O
InChIInChI=1S/C22H30N2O2S/c1-15(2)16-5-6-18-19(11-16)20(12-21(18)25)22(26)24-9-10-27-14-17(24)13-23-7-3-4-8-23/h5-6,11,15,17,20H,3-4,7-10,12-14H2,1-2H3
InChIKeyHPTMPOLBKXOLMS-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.52
Rot. Bonds4

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

5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18915034) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18915034
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O
InChIInChI=1S/C22H30N2O2S/c1-15(2)16-5-6-18-19(11-16)20(12-21(18)25)22(26)24-9-10-27-14-17(24)13-23-7-3-4-8-23/h5-6,11,15,17,20H,3-4,7-10,12-14H2,1-2H3
InChIKeyHPTMPOLBKXOLMS-UHFFFAOYSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18915034) is 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is CC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O.
What is the InChIKey of 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is HPTMPOLBKXOLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-15(2)16-5-6-18-19(11-16)20(12-21(18)25)22(26)24-9-10-27-14-17(24)13-23-7-3-4-8-23/h5-6,11,15,17,20H,3-4,7-10,12-14H2,1-2H3.
What are the key properties of 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 386.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18915034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).