2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide

C21H24F3N3O2S — CID 42406722

IUPAC2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4c(F)ccc(F)c4F)CC3)O2)cs1
InChIInChI=1S/C21H24F3N3O2S/c1-13-26-18(12-30-13)20(28)25-10-14-4-5-21(29-14)6-8-27(9-7-21)11-15-16(22)2-3-17(23)19(15)24/h2-3,12,14H,4-11H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyUOSGBZQXRKNWJR-AWEZNQCLSA-N
MW439.50 g/mol
LogP3.81
Rot. Bonds5

About 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42406722) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42406722
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4c(F)ccc(F)c4F)CC3)O2)cs1
InChIInChI=1S/C21H24F3N3O2S/c1-13-26-18(12-30-13)20(28)25-10-14-4-5-21(29-14)6-8-27(9-7-21)11-15-16(22)2-3-17(23)19(15)24/h2-3,12,14H,4-11H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyUOSGBZQXRKNWJR-AWEZNQCLSA-N
XLogP3.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 42406722) is 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4c(F)ccc(F)c4F)CC3)O2)cs1.
What is the InChIKey of 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UOSGBZQXRKNWJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-13-26-18(12-30-13)20(28)25-10-14-4-5-21(29-14)6-8-27(9-7-21)11-15-16(22)2-3-17(23)19(15)24/h2-3,12,14H,4-11H2,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42406722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).