5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one

C22H20F3N5O2S — CID 152958046

IUPAC5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc2o1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)9-14-6-15-18(26-11-27-19(15)33-14)30-4-3-21(10-30)7-13(8-21)28-12-1-2-17-16(5-12)29-20(31)32-17/h1-2,5-6,11,13,28H,3-4,7-10H2,(H,29,31)
InChIKeyUQADUOZMKWHILQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.70
Rot. Bonds4

About 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 152958046) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID152958046
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc2o1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)9-14-6-15-18(26-11-27-19(15)33-14)30-4-3-21(10-30)7-13(8-21)28-12-1-2-17-16(5-12)29-20(31)32-17/h1-2,5-6,11,13,28H,3-4,7-10H2,(H,29,31)
InChIKeyUQADUOZMKWHILQ-UHFFFAOYSA-N
XLogP4.70
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile
CID 147617027
3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine
CID 162573838
molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 164998842
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
N-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 164823932
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
2,3-difluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 164823880
3-chloro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 147293367
N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
CID 167343640
N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine
CID 162573807
[(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone
CID 164823976
tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid
CID 165084404

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one (CID 152958046) is 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc2o1.
What is the InChIKey of 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is UQADUOZMKWHILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-22(24,25)9-14-6-15-18(26-11-27-19(15)33-14)30-4-3-21(10-30)7-13(8-21)28-12-1-2-17-16(5-12)29-20(31)32-17/h1-2,5-6,11,13,28H,3-4,7-10H2,(H,29,31).
What are the key properties of 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 475.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 152958046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).