(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

C18H24N4OS — CID 97371886

IUPAC(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C18H24N4OS/c1-21(17-19-6-3-7-20-17)16-10-18(23-12-16)5-2-8-22(14-18)11-15-4-9-24-13-15/h3-4,6-7,9,13,16H,2,5,8,10-12,14H2,1H3/t16-,18-/m1/s1
InChIKeyMTCGWDNPIHAOMY-SJLPKXTDSA-N
MW344.48 g/mol
LogP2.80
Rot. Bonds4

About (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371886) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371886
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C18H24N4OS/c1-21(17-19-6-3-7-20-17)16-10-18(23-12-16)5-2-8-22(14-18)11-15-4-9-24-13-15/h3-4,6-7,9,13,16H,2,5,8,10-12,14H2,1H3/t16-,18-/m1/s1
InChIKeyMTCGWDNPIHAOMY-SJLPKXTDSA-N
XLogP2.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-9-(furan-3-ylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371884
(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371888
(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813764
N-methyl-9-[(5-methylfuran-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660258
7-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131646650
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131657230
(3S,5S)-N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521817
[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486693
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131662354
(3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371771
(3R)-N-(furan-2-ylmethyl)-N-methyl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371364
N-(furan-2-ylmethyl)-N-methyl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131655737

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371886) is (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is CN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3ccsc3)C2)C1.
What is the InChIKey of (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is MTCGWDNPIHAOMY-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-21(17-19-6-3-7-20-17)16-10-18(23-12-16)5-2-8-22(14-18)11-15-4-9-24-13-15/h3-4,6-7,9,13,16H,2,5,8,10-12,14H2,1H3/t16-,18-/m1/s1.
What are the key properties of (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 344.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).