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

C18H23FN4OS — CID 97371829

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCc1ccc(CN2CCC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)s1
InChIInChI=1S/C18H23FN4OS/c1-13-3-4-16(25-13)10-23-6-2-5-18(12-23)7-15(11-24-18)22-17-20-8-14(19)9-21-17/h3-4,8-9,15H,2,5-7,10-12H2,1H3,(H,20,21,22)/t15-,18+/m0/s1
InChIKeyJLEQOBORKYDHJM-MAUKXSAKSA-N
MW362.47 g/mol
LogP3.22
Rot. Bonds4

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

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371829) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371829
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCc1ccc(CN2CCC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)s1
InChIInChI=1S/C18H23FN4OS/c1-13-3-4-16(25-13)10-23-6-2-5-18(12-23)7-15(11-24-18)22-17-20-8-14(19)9-21-17/h3-4,8-9,15H,2,5-7,10-12H2,1H3,(H,20,21,22)/t15-,18+/m0/s1
InChIKeyJLEQOBORKYDHJM-MAUKXSAKSA-N
XLogP3.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.22
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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371829) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is Cc1ccc(CN2CCC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)s1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is JLEQOBORKYDHJM-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-13-3-4-16(25-13)10-23-6-2-5-18(12-23)7-15(11-24-18)22-17-20-8-14(19)9-21-17/h3-4,8-9,15H,2,5-7,10-12H2,1H3,(H,20,21,22)/t15-,18+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 362.47 g/mol, XLogP of 3.22, 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-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).