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

C24H30F6N4O5S2 — CID 155833791

IUPAC1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CCN3C)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4OS2.2C2HF3O2/c1-15-4-5-18(27-15)13-23-8-6-20(7-9-23)19(25)24(11-10-22(20)3)12-17-14-26-16(2)21-17;2*3-2(4,5)1(6)7/h4-5,14H,6-13H2,1-3H3;2*(H,6,7)
InChIKeyUBVIGFPQRYNSCG-UHFFFAOYSA-N
MW632.65 g/mol
LogP4.40
Rot. Bonds4

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

1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833791) has the molecular formula C24H30F6N4O5S2 and a molecular weight of 632.65 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833791
Molecular FormulaC24H30F6N4O5S2
Molecular Weight632.65 g/mol
Exact Mass632.16
IUPAC Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CCN3C)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4OS2.2C2HF3O2/c1-15-4-5-18(27-15)13-23-8-6-20(7-9-23)19(25)24(11-10-22(20)3)12-17-14-26-16(2)21-17;2*3-2(4,5)1(6)7/h4-5,14H,6-13H2,1-3H3;2*(H,6,7)
InChIKeyUBVIGFPQRYNSCG-UHFFFAOYSA-N
XLogP4.40
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155833791) is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CCN3C)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UBVIGFPQRYNSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2.2C2HF3O2/c1-15-4-5-18(27-15)13-23-8-6-20(7-9-23)19(25)24(11-10-22(20)3)12-17-14-26-16(2)21-17;2*3-2(4,5)1(6)7/h4-5,14H,6-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 632.65 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).