9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C24H27F3N4O6S — CID 155851531

IUPAC9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O4S.C2HF3O2/c1-15-23-17(13-31-15)12-26-10-9-24(2)21(28)22(26)5-7-25(8-6-22)20(27)16-3-4-18-19(11-16)30-14-29-18;3-2(4,5)1(6)7/h3-4,11,13H,5-10,12,14H2,1-2H3;(H,6,7)
InChIKeyUXRBUPWZIOYKLU-UHFFFAOYSA-N
MW556.56 g/mol
LogP2.76
Rot. Bonds3

About 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155851531) has the molecular formula C24H27F3N4O6S and a molecular weight of 556.56 g/mol. Its IUPAC name is 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155851531
Molecular FormulaC24H27F3N4O6S
Molecular Weight556.56 g/mol
Exact Mass556.16
IUPAC Name9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O4S.C2HF3O2/c1-15-23-17(13-31-15)12-26-10-9-24(2)21(28)22(26)5-7-25(8-6-22)20(27)16-3-4-18-19(11-16)30-14-29-18;3-2(4,5)1(6)7/h3-4,11,13H,5-10,12,14H2,1-2H3;(H,6,7)
InChIKeyUXRBUPWZIOYKLU-UHFFFAOYSA-N
XLogP2.76
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155851531) is 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is UXRBUPWZIOYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S.C2HF3O2/c1-15-23-17(13-31-15)12-26-10-9-24(2)21(28)22(26)5-7-25(8-6-22)20(27)16-3-4-18-19(11-16)30-14-29-18;3-2(4,5)1(6)7/h3-4,11,13H,5-10,12,14H2,1-2H3;(H,6,7).
What are the key properties of 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 556.56 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).