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

C22H30F6N4O5S — CID 155830471

IUPAC9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCN(C)C3(CCN(CC4CC4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4OS.2C2HF3O2/c1-14-19-16(13-24-14)12-22-10-9-20(2)18(17(22)23)5-7-21(8-6-18)11-15-3-4-15;2*3-2(4,5)1(6)7/h13,15H,3-12H2,1-2H3;2*(H,6,7)
InChIKeyNVZXRXSKTIREHT-UHFFFAOYSA-N
MW576.56 g/mol
LogP3.24
Rot. Bonds4

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

9-(cyclopropylmethyl)-1-methyl-4-[(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 155830471) has the molecular formula C22H30F6N4O5S and a molecular weight of 576.56 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-1-methyl-4-[(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 Name9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830471
Molecular FormulaC22H30F6N4O5S
Molecular Weight576.56 g/mol
Exact Mass576.18
IUPAC Name9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCN(C)C3(CCN(CC4CC4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4OS.2C2HF3O2/c1-14-19-16(13-24-14)12-22-10-9-20(2)18(17(22)23)5-7-21(8-6-18)11-15-3-4-15;2*3-2(4,5)1(6)7/h13,15H,3-12H2,1-2H3;2*(H,6,7)
InChIKeyNVZXRXSKTIREHT-UHFFFAOYSA-N
XLogP3.24
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(cyclopropylmethyl)-1-methyl-4-[(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

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

Launch Full Analysis

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
[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
[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

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-1-methyl-4-[(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 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155830471) is 9-(cyclopropylmethyl)-1-methyl-4-[(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 9-(cyclopropylmethyl)-1-methyl-4-[(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 9-(cyclopropylmethyl)-1-methyl-4-[(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(CN2CCN(C)C3(CCN(CC4CC4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclopropylmethyl)-1-methyl-4-[(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 NVZXRXSKTIREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.2C2HF3O2/c1-14-19-16(13-24-14)12-22-10-9-20(2)18(17(22)23)5-7-21(8-6-18)11-15-3-4-15;2*3-2(4,5)1(6)7/h13,15H,3-12H2,1-2H3;2*(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
9-(cyclopropylmethyl)-1-methyl-4-[(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 576.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-1-methyl-4-[(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 155830471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).