(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C20H27N3OS — CID 97371337

IUPAC(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCN(Cc1cccnc1)[C@@H]1COC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C20H27N3OS/c1-22(14-17-4-2-8-21-13-17)18-12-20(24-16-18)6-9-23(10-7-20)15-19-5-3-11-25-19/h2-5,8,11,13,18H,6-7,9-10,12,14-16H2,1H3/t18-/m0/s1
InChIKeyCEIZHMUPPUKTDE-SFHVURJKSA-N
MW357.52 g/mol
LogP3.40
Rot. Bonds5

About (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine

(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 97371337) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID97371337
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCN(Cc1cccnc1)[C@@H]1COC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C20H27N3OS/c1-22(14-17-4-2-8-21-13-17)18-12-20(24-16-18)6-9-23(10-7-20)15-19-5-3-11-25-19/h2-5,8,11,13,18H,6-7,9-10,12,14-16H2,1H3/t18-/m0/s1
InChIKeyCEIZHMUPPUKTDE-SFHVURJKSA-N
XLogP3.40
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
N-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697046
(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97487726
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
(3R)-3-propan-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97371261
8-(cyclopropylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131646294
(3R)-8-[(4-fluorophenyl)methyl]-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371444
N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155831585
(3R)-N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371380
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 97371337) is (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine is CN(Cc1cccnc1)[C@@H]1COC2(CCN(Cc3cccs3)CC2)C1.
What is the InChIKey of (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is CEIZHMUPPUKTDE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-22(14-17-4-2-8-21-13-17)18-12-20(24-16-18)6-9-23(10-7-20)15-19-5-3-11-25-19/h2-5,8,11,13,18H,6-7,9-10,12,14-16H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 357.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).