(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C19H24FN3OS — CID 97384961

IUPAC(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESFc1ccc(CN2CCOC[C@@]3(CCN(Cc4nccs4)C3)C2)cc1
InChIInChI=1S/C19H24FN3OS/c20-17-3-1-16(2-4-17)11-23-8-9-24-15-19(14-23)5-7-22(13-19)12-18-21-6-10-25-18/h1-4,6,10H,5,7-9,11-15H2/t19-/m1/s1
InChIKeyACCIQITVOKZIPE-LJQANCHMSA-N
MW361.49 g/mol
LogP3.01
Rot. Bonds4

About (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97384961) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97384961
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESFc1ccc(CN2CCOC[C@@]3(CCN(Cc4nccs4)C3)C2)cc1
InChIInChI=1S/C19H24FN3OS/c20-17-3-1-16(2-4-17)11-23-8-9-24-15-19(14-23)5-7-22(13-19)12-18-21-6-10-25-18/h1-4,6,10H,5,7-9,11-15H2/t19-/m1/s1
InChIKeyACCIQITVOKZIPE-LJQANCHMSA-N
XLogP3.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97384961) is (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is Fc1ccc(CN2CCOC[C@@]3(CCN(Cc4nccs4)C3)C2)cc1.
What is the InChIKey of (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is ACCIQITVOKZIPE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24FN3OS/c20-17-3-1-16(2-4-17)11-23-8-9-24-15-19(14-23)5-7-22(13-19)12-18-21-6-10-25-18/h1-4,6,10H,5,7-9,11-15H2/t19-/m1/s1.
What are the key properties of (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 361.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97384961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).