2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide

C20H35N3O2S — CID 140622021

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide
SMILESCC1NNCC1N(CC1CCCS1)C(=O)COC1CCC2CCCC2C1
InChIInChI=1S/C20H35N3O2S/c1-14-19(11-21-22-14)23(12-18-6-3-9-26-18)20(24)13-25-17-8-7-15-4-2-5-16(15)10-17/h14-19,21-22H,2-13H2,1H3
InChIKeyMXFMTZCNWRXSAU-UHFFFAOYSA-N
MW381.59 g/mol
LogP2.56
Rot. Bonds6

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide (PubChem CID 140622021) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide
PubChem CID140622021
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide
SMILESCC1NNCC1N(CC1CCCS1)C(=O)COC1CCC2CCCC2C1
InChIInChI=1S/C20H35N3O2S/c1-14-19(11-21-22-14)23(12-18-6-3-9-26-18)20(24)13-25-17-8-7-15-4-2-5-16(15)10-17/h14-19,21-22H,2-13H2,1H3
InChIKeyMXFMTZCNWRXSAU-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide (CID 140622021) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide is CC1NNCC1N(CC1CCCS1)C(=O)COC1CCC2CCCC2C1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide?
The InChIKey is MXFMTZCNWRXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-14-19(11-21-22-14)23(12-18-6-3-9-26-18)20(24)13-25-17-8-7-15-4-2-5-16(15)10-17/h14-19,21-22H,2-13H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide has a molecular weight of 381.59 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)-N-(3-methylpyrazolidin-4-yl)-N-(thiolan-2-ylmethyl)acetamide is sourced from PubChem (CID 140622021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).