5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

C20H28N4OS — CID 129008083

IUPAC5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN(Cc2ccsc2)C2CC23CCNCC3)[nH]1
InChIInChI=1S/C20H28N4OS/c1-23(2)19(25)17-4-3-16(22-17)13-24(12-15-5-10-26-14-15)18-11-20(18)6-8-21-9-7-20/h3-5,10,14,18,21-22H,6-9,11-13H2,1-2H3
InChIKeyFABAFUWLQOQDND-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.92
Rot. Bonds6

About 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 129008083) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID129008083
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN(Cc2ccsc2)C2CC23CCNCC3)[nH]1
InChIInChI=1S/C20H28N4OS/c1-23(2)19(25)17-4-3-16(22-17)13-24(12-15-5-10-26-14-15)18-11-20(18)6-8-21-9-7-20/h3-5,10,14,18,21-22H,6-9,11-13H2,1-2H3
InChIKeyFABAFUWLQOQDND-UHFFFAOYSA-N
XLogP2.92
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (CID 129008083) is 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(CN(Cc2ccsc2)C2CC23CCNCC3)[nH]1.
What is the InChIKey of 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is FABAFUWLQOQDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-23(2)19(25)17-4-3-16(22-17)13-24(12-15-5-10-26-14-15)18-11-20(18)6-8-21-9-7-20/h3-5,10,14,18,21-22H,6-9,11-13H2,1-2H3.
What are the key properties of 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-azaspiro[2.5]octan-2-yl(thiophen-3-ylmethyl)amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 129008083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).