(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C15H19N5OS — CID 97371091

IUPAC(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C15H19N5OS/c1-3-17-14(18-4-1)19-12-8-15(21-10-12)2-6-20(11-15)9-13-16-5-7-22-13/h1,3-5,7,12H,2,6,8-11H2,(H,17,18,19)/t12-,15+/m0/s1
InChIKeyTUOGGBCLRAUXOH-SWLSCSKDSA-N
MW317.42 g/mol
LogP1.78
Rot. Bonds4

About (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97371091) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97371091
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C15H19N5OS/c1-3-17-14(18-4-1)19-12-8-15(21-10-12)2-6-20(11-15)9-13-16-5-7-22-13/h1,3-5,7,12H,2,6,8-11H2,(H,17,18,19)/t12-,15+/m0/s1
InChIKeyTUOGGBCLRAUXOH-SWLSCSKDSA-N
XLogP1.78
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651708
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124799648
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(3R,5R)-9-(cyclopropylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371732
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486151
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743774
(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371677
(3R)-8-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488249

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97371091) is (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is c1cnc(N[C@@H]2CO[C@]3(CCN(Cc4nccs4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is TUOGGBCLRAUXOH-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-3-17-14(18-4-1)19-12-8-15(21-10-12)2-6-20(11-15)9-13-16-5-7-22-13/h1,3-5,7,12H,2,6,8-11H2,(H,17,18,19)/t12-,15+/m0/s1.
What are the key properties of (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 317.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97371091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).