N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C22H30N2OS — CID 72712596

IUPACN-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1csc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C22H30N2OS/c1-18-14-19(26-16-18)15-23-12-9-21(20-6-2-5-11-24-20)10-13-25-22(17-21)7-3-4-8-22/h2,5-6,11,14,16,23H,3-4,7-10,12-13,15,17H2,1H3/t21-/m1/s1
InChIKeyPRBMCNUQSIUDRH-OAQYLSRUSA-N
MW370.56 g/mol
LogP4.99
Rot. Bonds6

About N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72712596) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72712596
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC NameN-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1csc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C22H30N2OS/c1-18-14-19(26-16-18)15-23-12-9-21(20-6-2-5-11-24-20)10-13-25-22(17-21)7-3-4-8-22/h2,5-6,11,14,16,23H,3-4,7-10,12-13,15,17H2,1H3/t21-/m1/s1
InChIKeyPRBMCNUQSIUDRH-OAQYLSRUSA-N
XLogP4.99
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72712596) is N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is Cc1csc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is PRBMCNUQSIUDRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-18-14-19(26-16-18)15-23-12-9-21(20-6-2-5-11-24-20)10-13-25-22(17-21)7-3-4-8-22/h2,5-6,11,14,16,23H,3-4,7-10,12-13,15,17H2,1H3/t21-/m1/s1.
What are the key properties of N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 370.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72712596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).