13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C21H28F3N3O4S — CID 155829333

IUPAC13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC2(CCN(Cc3cccs3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S.C2HF3O2/c1-15(23)22-13-18(19(14-22)7-8-20(2)17(19)24)5-9-21(10-6-18)12-16-4-3-11-25-16;3-2(4,5)1(6)7/h3-4,11H,5-10,12-14H2,1-2H3;(H,6,7)
InChIKeyRBOLADHJYDKICX-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.67
Rot. Bonds2

About 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155829333) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155829333
Molecular FormulaC21H28F3N3O4S
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC2(CCN(Cc3cccs3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S.C2HF3O2/c1-15(23)22-13-18(19(14-22)7-8-20(2)17(19)24)5-9-21(10-6-18)12-16-4-3-11-25-16;3-2(4,5)1(6)7/h3-4,11H,5-10,12-14H2,1-2H3;(H,6,7)
InChIKeyRBOLADHJYDKICX-UHFFFAOYSA-N
XLogP2.67
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639413
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
13-(2-methoxyethyl)-3-methyl-9-(3-methylthiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155836000
13-acetyl-9-(furan-2-carbonyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644960
3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155837639
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071

Frequently Asked Questions

What is the IUPAC name of 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155829333) is 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CC(=O)N1CC2(CCN(Cc3cccs3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is RBOLADHJYDKICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.C2HF3O2/c1-15(23)22-13-18(19(14-22)7-8-20(2)17(19)24)5-9-21(10-6-18)12-16-4-3-11-25-16;3-2(4,5)1(6)7/h3-4,11H,5-10,12-14H2,1-2H3;(H,6,7).
What are the key properties of 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.53 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).