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

C17H21FN4OS — CID 97371821

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-14-7-19-16(20-8-14)21-15-6-17(23-10-15)3-1-4-22(12-17)9-13-2-5-24-11-13/h2,5,7-8,11,15H,1,3-4,6,9-10,12H2,(H,19,20,21)/t15-,17+/m0/s1
InChIKeyOBHLCDRQUBATGK-DOTOQJQBSA-N
MW348.45 g/mol
LogP2.91
Rot. Bonds4

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

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371821) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371821
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-14-7-19-16(20-8-14)21-15-6-17(23-10-15)3-1-4-22(12-17)9-13-2-5-24-11-13/h2,5,7-8,11,15H,1,3-4,6,9-10,12H2,(H,19,20,21)/t15-,17+/m0/s1
InChIKeyOBHLCDRQUBATGK-DOTOQJQBSA-N
XLogP2.91
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372289
N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460040
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743776
5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99944753
N-[[(2R)-oxolan-2-yl]methyl]-5-[[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]methyl]pyrimidin-2-amine
CID 171359340
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371820
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371828
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371829
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412210
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412211
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486521
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486524

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371821) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is Fc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4ccsc4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is OBHLCDRQUBATGK-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-14-7-19-16(20-8-14)21-15-6-17(23-10-15)3-1-4-22(12-17)9-13-2-5-24-11-13/h2,5,7-8,11,15H,1,3-4,6,9-10,12H2,(H,19,20,21)/t15-,17+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 348.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).