10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 118742460

IUPAC10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(Cc2cccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-13(20)19-6-5-18(9-14-4-3-7-22-14)11-16(12-19)8-15(21)17(2)10-16;3-2(4,5)1(6)7/h3-4,7H,5-6,8-12H2,1-2H3;(H,6,7)
InChIKeyHKFAORKKBNXQNZ-UHFFFAOYSA-N
MW435.47 g/mol
LogP1.89
Rot. Bonds2

About 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742460) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742460
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(Cc2cccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-13(20)19-6-5-18(9-14-4-3-7-22-14)11-16(12-19)8-15(21)17(2)10-16;3-2(4,5)1(6)7/h3-4,7H,5-6,8-12H2,1-2H3;(H,6,7)
InChIKeyHKFAORKKBNXQNZ-UHFFFAOYSA-N
XLogP1.89
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118742460) is 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(=O)N1CCN(Cc2cccs2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HKFAORKKBNXQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-13(20)19-6-5-18(9-14-4-3-7-22-14)11-16(12-19)8-15(21)17(2)10-16;3-2(4,5)1(6)7/h3-4,7H,5-6,8-12H2,1-2H3;(H,6,7).
What are the key properties of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).