9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 118743030

IUPAC9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CN(c2ccsc2)C(=O)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c1-13-8-18-16(19-9-13)20-5-3-17(4-6-20)12-21(15(22)10-23-17)14-2-7-24-11-14;3-2(4,5)1(6)7/h2,7-9,11H,3-6,10,12H2,1H3;(H,6,7)
InChIKeyHMYUCXYOPBHBFB-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.88
Rot. Bonds2

About 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743030) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743030
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CN(c2ccsc2)C(=O)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c1-13-8-18-16(19-9-13)20-5-3-17(4-6-20)12-21(15(22)10-23-17)14-2-7-24-11-14;3-2(4,5)1(6)7/h2,7-9,11H,3-6,10,12H2,1H3;(H,6,7)
InChIKeyHMYUCXYOPBHBFB-UHFFFAOYSA-N
XLogP2.88
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(5-fluoropyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97385661
9-(furan-3-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745410
9-(furan-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841444
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
9-(pyrazine-2-carbonyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451112
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451101
N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840370
9-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97408602
9-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372532
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
4-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743868

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743030) is 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)CN(c2ccsc2)C(=O)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HMYUCXYOPBHBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c1-13-8-18-16(19-9-13)20-5-3-17(4-6-20)12-21(15(22)10-23-17)14-2-7-24-11-14;3-2(4,5)1(6)7/h2,7-9,11H,3-6,10,12H2,1H3;(H,6,7).
What are the key properties of 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).