9-(cyclohexylmethyl)-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

C23H35F3N4O3S — CID 155844749

IUPAC9-(cyclohexylmethyl)-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(CC2CCCCC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N4OS.C2HF3O2/c1-17-22-19(16-27-17)15-25-13-12-23(2)20(26)21(25)8-10-24(11-9-21)14-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h16,18H,3-15H2,1-2H3;(H,6,7)
InChIKeyKVSQISCUDIIQMQ-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.77
Rot. Bonds4

About 9-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 155844749) has the molecular formula C23H35F3N4O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 CID155844749
Molecular FormulaC23H35F3N4O3S
Molecular Weight504.62 g/mol
Exact Mass504.24
IUPAC Name9-(cyclohexylmethyl)-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(CC2CCCCC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N4OS.C2HF3O2/c1-17-22-19(16-27-17)15-25-13-12-23(2)20(26)21(25)8-10-24(11-9-21)14-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h16,18H,3-15H2,1-2H3;(H,6,7)
InChIKeyKVSQISCUDIIQMQ-UHFFFAOYSA-N
XLogP3.77
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(cyclohexylmethyl)-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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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
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
[4-[(2-Tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 78903012
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495956
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 134073005

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 155844749) is 9-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC2CCCCC2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclohexylmethyl)-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 KVSQISCUDIIQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS.C2HF3O2/c1-17-22-19(16-27-17)15-25-13-12-23(2)20(26)21(25)8-10-24(11-9-21)14-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h16,18H,3-15H2,1-2H3;(H,6,7).
What are the key properties of 9-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 504.62 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-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 155844749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).