2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H22F3N5O3S — CID 155840979

IUPAC2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(Cc4nccs4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-19-10-13(9-18-19)21-7-4-16(15(21)22)3-2-6-20(12-16)11-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8-10H,2-4,6-7,11-12H2,1H3;(H,6,7)
InChIKeyHDIMCOQCFRNFHS-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.53
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155840979) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155840979
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(Cc4nccs4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-19-10-13(9-18-19)21-7-4-16(15(21)22)3-2-6-20(12-16)11-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8-10H,2-4,6-7,11-12H2,1H3;(H,6,7)
InChIKeyHDIMCOQCFRNFHS-UHFFFAOYSA-N
XLogP2.53
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155824750
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
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354
7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
(5S)-2-(1-methylpyrazol-4-yl)-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97395772
(5S)-9-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372070
(5R)-9-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,9-diazaspiro[4.5]decan-1-one
CID 97490258
(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372066
2-[[3-(cyclopropylmethyl)-1',2-dimethylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831487
2-[[(5S)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97370376
7-(cyclobutylmethyl)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844843
2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 131651201

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CCC3(CCCN(Cc4nccs4)C3)C2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is HDIMCOQCFRNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-19-10-13(9-18-19)21-7-4-16(15(21)22)3-2-6-20(12-16)11-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8-10H,2-4,6-7,11-12H2,1H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).