4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C22H24F3N3O5S — CID 155829039

IUPAC4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC3(CCN(C(=O)c4cccs4)CC3)OCC2=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3S.C2HF3O2/c1-15-4-2-5-16(21-15)12-23-14-20(26-13-18(23)24)7-9-22(10-8-20)19(25)17-6-3-11-27-17;3-2(4,5)1(6)7/h2-6,11H,7-10,12-14H2,1H3;(H,6,7)
InChIKeyADLLHVPNFHPDDA-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.12
Rot. Bonds3

About 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155829039) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155829039
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC3(CCN(C(=O)c4cccs4)CC3)OCC2=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3S.C2HF3O2/c1-15-4-2-5-16(21-15)12-23-14-20(26-13-18(23)24)7-9-22(10-8-20)19(25)17-6-3-11-27-17;3-2(4,5)1(6)7/h2-6,11H,7-10,12-14H2,1H3;(H,6,7)
InChIKeyADLLHVPNFHPDDA-UHFFFAOYSA-N
XLogP3.12
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155836405
9-[2-(dimethylamino)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471492
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823920
(3aS,6aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833279
(3aS,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127023026
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847903
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72940901
4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
2-[(6-methyl-2-pyridinyl)methyl]-8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131687291

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155829039) is 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CC3(CCN(C(=O)c4cccs4)CC3)OCC2=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ADLLHVPNFHPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.C2HF3O2/c1-15-4-2-5-16(21-15)12-23-14-20(26-13-18(23)24)7-9-22(10-8-20)19(25)17-6-3-11-27-17;3-2(4,5)1(6)7/h2-6,11H,7-10,12-14H2,1H3;(H,6,7).
What are the key properties of 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).