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

C16H21N5OS — CID 97371684

IUPAC(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESc1cnc(N[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H21N5OS/c1-3-16(12-21(7-1)10-14-17-6-8-23-14)9-13(11-22-16)20-15-18-4-2-5-19-15/h2,4-6,8,13H,1,3,7,9-12H2,(H,18,19,20)/t13-,16+/m1/s1
InChIKeyIIUIXBJWAOMLND-CJNGLKHVSA-N
MW331.44 g/mol
LogP2.17
Rot. Bonds4

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

(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371684) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371684
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESc1cnc(N[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H21N5OS/c1-3-16(12-21(7-1)10-14-17-6-8-23-14)9-13(11-22-16)20-15-18-4-2-5-19-15/h2,4-6,8,13H,1,3,7,9-12H2,(H,18,19,20)/t13-,16+/m1/s1
InChIKeyIIUIXBJWAOMLND-CJNGLKHVSA-N
XLogP2.17
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371684) is (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is c1cnc(N[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1.
What is the InChIKey of (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is IIUIXBJWAOMLND-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-16(12-21(7-1)10-14-17-6-8-23-14)9-13(11-22-16)20-15-18-4-2-5-19-15/h2,4-6,8,13H,1,3,7,9-12H2,(H,18,19,20)/t13-,16+/m1/s1.
What are the key properties of (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 331.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).