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

C19H26F6N4O5S — CID 171693178

IUPAC1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)C(=O)N(C)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.2C2HF3O2/c1-12-16-13(11-21-12)10-19-6-4-15(5-7-19)14(20)17(2)8-9-18(15)3;2*3-2(4,5)1(6)7/h11H,4-10H2,1-3H3;2*(H,6,7)
InChIKeyQSPBUXAXKZUTCH-UHFFFAOYSA-N
MW536.50 g/mol
LogP2.46
Rot. Bonds2

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

1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693178) has the molecular formula C19H26F6N4O5S and a molecular weight of 536.50 g/mol. Its IUPAC name is 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID171693178
Molecular FormulaC19H26F6N4O5S
Molecular Weight536.50 g/mol
Exact Mass536.15
IUPAC Name1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)C(=O)N(C)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.2C2HF3O2/c1-12-16-13(11-21-12)10-19-6-4-15(5-7-19)14(20)17(2)8-9-18(15)3;2*3-2(4,5)1(6)7/h11H,4-10H2,1-3H3;2*(H,6,7)
InChIKeyQSPBUXAXKZUTCH-UHFFFAOYSA-N
XLogP2.46
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373386
9-(Cyclopentylmethyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398761
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495664
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495888
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495955
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744416
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744417
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 53544551
[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 56582755

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 171693178) is 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CC2)C(=O)N(C)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QSPBUXAXKZUTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.2C2HF3O2/c1-12-16-13(11-21-12)10-19-6-4-15(5-7-19)14(20)17(2)8-9-18(15)3;2*3-2(4,5)1(6)7/h11H,4-10H2,1-3H3;2*(H,6,7).
What are the key properties of 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.50 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).