2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C20H29F3N4O4S — CID 155829956

IUPAC2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1nccs1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2S.C2HF3O2/c1-4-21-12-18(9-16(21)23)11-20(10-15-19-5-8-25-15)6-7-22(13-18)17(24)14(2)3;3-2(4,5)1(6)7/h5,8,14H,4,6-7,9-13H2,1-3H3;(H,6,7)
InChIKeyJVHVHHITRIINPX-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.32
Rot. Bonds4

About 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155829956) has the molecular formula C20H29F3N4O4S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155829956
Molecular FormulaC20H29F3N4O4S
Molecular Weight478.54 g/mol
Exact Mass478.19
IUPAC Name2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1nccs1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2S.C2HF3O2/c1-4-21-12-18(9-16(21)23)11-20(10-15-19-5-8-25-15)6-7-22(13-18)17(24)14(2)3;3-2(4,5)1(6)7/h5,8,14H,4,6-7,9-13H2,1-3H3;(H,6,7)
InChIKeyJVHVHHITRIINPX-UHFFFAOYSA-N
XLogP2.32
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

10-Acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 118742457
10-Acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742456
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118745441
N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155824903
2-methyl-3-oxo-N-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155828399
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533
Oxan-4-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834778

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155829956) is 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(CC1=O)CN(Cc1nccs1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is JVHVHHITRIINPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.C2HF3O2/c1-4-21-12-18(9-16(21)23)11-20(10-15-19-5-8-25-15)6-7-22(13-18)17(24)14(2)3;3-2(4,5)1(6)7/h5,8,14H,4,6-7,9-13H2,1-3H3;(H,6,7).
What are the key properties of 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 478.54 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).