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

C17H21FN4OS — CID 97489460

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-13-8-19-16(20-9-13)21-14-7-17(23-11-14)4-2-5-22(12-17)10-15-3-1-6-24-15/h1,3,6,8-9,14H,2,4-5,7,10-12H2,(H,19,20,21)/t14-,17+/m0/s1
InChIKeyBIYGMVOIBRKRIP-WMLDXEAASA-N
MW348.45 g/mol
LogP2.91
Rot. Bonds4

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

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97489460) 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-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97489460
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-13-8-19-16(20-9-13)21-14-7-17(23-11-14)4-2-5-22(12-17)10-15-3-1-6-24-15/h1,3,6,8-9,14H,2,4-5,7,10-12H2,(H,19,20,21)/t14-,17+/m0/s1
InChIKeyBIYGMVOIBRKRIP-WMLDXEAASA-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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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97489460) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-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-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is Fc1cnc(N[C@@H]2CO[C@]3(CCCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is BIYGMVOIBRKRIP-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-13-8-19-16(20-9-13)21-14-7-17(23-11-14)4-2-5-22(12-17)10-15-3-1-6-24-15/h1,3,6,8-9,14H,2,4-5,7,10-12H2,(H,19,20,21)/t14-,17+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-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-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).