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

C18H22F3N5O4S — CID 118743868

IUPAC4-(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
SMILESCn1cc(N2CC3(CCN(Cc4nccs4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-19-9-13(8-18-19)21-12-16(23-11-15(21)22)2-5-20(6-3-16)10-14-17-4-7-24-14;3-2(4,5)1(6)7/h4,7-9H,2-3,5-6,10-12H2,1H3;(H,6,7)
InChIKeyZBTGHWATJNXPKX-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.91
Rot. Bonds3

About 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

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 (PubChem CID 118743868) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID118743868
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC Name4-(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
SMILESCn1cc(N2CC3(CCN(Cc4nccs4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-19-9-13(8-18-19)21-12-16(23-11-15(21)22)2-5-20(6-3-16)10-14-17-4-7-24-14;3-2(4,5)1(6)7/h4,7-9H,2-3,5-6,10-12H2,1H3;(H,6,7)
InChIKeyZBTGHWATJNXPKX-UHFFFAOYSA-N
XLogP1.91
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155840979
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
4-(4-fluorophenyl)-10-(1,3-thiazol-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986244
9-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471486
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851994
4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744322
9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451101
4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696964
2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155853023
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(N2CC3(CCN(Cc4nccs4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZBTGHWATJNXPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.C2HF3O2/c1-19-9-13(8-18-19)21-12-16(23-11-15(21)22)2-5-20(6-3-16)10-14-17-4-7-24-14;3-2(4,5)1(6)7/h4,7-9H,2-3,5-6,10-12H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 461.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118743868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).