(3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

C18H24N4OS — CID 97371771

IUPAC(3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCc1ccc(N[C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)nn1
InChIInChI=1S/C18H24N4OS/c1-14-3-4-17(21-20-14)19-16-9-18(23-11-16)6-2-7-22(13-18)10-15-5-8-24-12-15/h3-5,8,12,16H,2,6-7,9-11,13H2,1H3,(H,19,21)/t16-,18-/m0/s1
InChIKeyXKXNPPZXEKWQKL-WMZOPIPTSA-N
MW344.48 g/mol
LogP3.08
Rot. Bonds4

About (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371771) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371771
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCc1ccc(N[C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)nn1
InChIInChI=1S/C18H24N4OS/c1-14-3-4-17(21-20-14)19-16-9-18(23-11-16)6-2-7-22(13-18)10-15-5-8-24-12-15/h3-5,8,12,16H,2,6-7,9-11,13H2,1H3,(H,19,21)/t16-,18-/m0/s1
InChIKeyXKXNPPZXEKWQKL-WMZOPIPTSA-N
XLogP3.08
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(furan-2-ylmethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071125
N-(6-methylpyridazin-3-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131641336
N-(6-methylpyridazin-3-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171686063
(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371886
(2-methylfuran-3-yl)-[(3R,5S)-3-[(6-methylpyridazin-3-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489434
(3S,5S)-9-benzyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124520719
3-[(6-methylpyridazin-3-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 134074869
(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371677
6-[[9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile
CID 131652029
(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813637
9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134071325
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371771) is (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is Cc1ccc(N[C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)nn1.
What is the InChIKey of (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is XKXNPPZXEKWQKL-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14-3-4-17(21-20-14)19-16-9-18(23-11-16)6-2-7-22(13-18)10-15-5-8-24-12-15/h3-5,8,12,16H,2,6-7,9-11,13H2,1H3,(H,19,21)/t16-,18-/m0/s1.
What are the key properties of (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5S)-N-(6-methylpyridazin-3-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 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-(6-methylpyridazin-3-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).