3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C20H29F3N4O5S2 — CID 155824415

IUPAC3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3S2.C2HF3O2/c1-3-21-10-6-18(16(21)23)14-22(27(2,24)25)13-17(18)4-8-20(9-5-17)12-15-19-7-11-26-15;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3;(H,6,7)
InChIKeyRPXIDYHLPSVUKV-UHFFFAOYSA-N
MW526.60 g/mol
LogP1.87
Rot. Bonds4

About 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155824415) has the molecular formula C20H29F3N4O5S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155824415
Molecular FormulaC20H29F3N4O5S2
Molecular Weight526.60 g/mol
Exact Mass526.15
IUPAC Name3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3S2.C2HF3O2/c1-3-21-10-6-18(16(21)23)14-22(27(2,24)25)13-17(18)4-8-20(9-5-17)12-15-19-7-11-26-15;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3;(H,6,7)
InChIKeyRPXIDYHLPSVUKV-UHFFFAOYSA-N
XLogP1.87
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
Pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826703
3-Ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155831865
1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836833
N,N-dimethyl-2-[(5S,9S)-9-methyl-1-oxo-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155844579
13-Acetyl-3-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155846359
3-ethyl-N,N-dimethyl-4-oxo-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155850112
13-Acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155852199
(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155852284

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155824415) is 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(S(C)(=O)=O)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is RPXIDYHLPSVUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2.C2HF3O2/c1-3-21-10-6-18(16(21)23)14-22(27(2,24)25)13-17(18)4-8-20(9-5-17)12-15-19-7-11-26-15;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3;(H,6,7).
What are the key properties of 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 526.60 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).