2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O4S — CID 155840730

IUPAC2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5S.2C2HF3O2/c1-21-12-6-19-16(21)14-22-8-2-18(3-9-22)4-10-23(11-5-18)15-17-20-7-13-24-17;2*3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-11,14-15H2,1H3;2*(H,6,7)
InChIKeyNLBWMUFIMGMUAX-UHFFFAOYSA-N
MW573.56 g/mol
LogP4.02
Rot. Bonds4

About 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840730) has the molecular formula C22H29F6N5O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840730
Molecular FormulaC22H29F6N5O4S
Molecular Weight573.56 g/mol
Exact Mass573.18
IUPAC Name2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5S.2C2HF3O2/c1-21-12-6-19-16(21)14-22-8-2-18(3-9-22)4-10-23(11-5-18)15-17-20-7-13-24-17;2*3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-11,14-15H2,1H3;2*(H,6,7)
InChIKeyNLBWMUFIMGMUAX-UHFFFAOYSA-N
XLogP4.02
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-ethyl-N-[[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746151
9-[(1-Methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828317
2-[(3,7-Dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155829346
2-[(7-Ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155831960
2-[(6,6-Difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155844706
N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155859928
2-[(3,7-Dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171694411
2-[(7-Ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171695501
2-[(6,6-Difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171697045
2-[[9-[(1-Methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
CID 97450346

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155840730) is 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NLBWMUFIMGMUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S.2C2HF3O2/c1-21-12-6-19-16(21)14-22-8-2-18(3-9-22)4-10-23(11-5-18)15-17-20-7-13-24-17;2*3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-11,14-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).