2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O4S2 — CID 155864417

IUPAC2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4S2.2C2HF3O2/c1-15-20-16(14-24-15)12-21-7-2-18(3-8-21)4-9-22(10-5-18)13-17-19-6-11-23-17;2*3-2(4,5)1(6)7/h6,11,14H,2-5,7-10,12-13H2,1H3;2*(H,6,7)
InChIKeySRTXQRLTWZIRRZ-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.05
Rot. Bonds4

About 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864417) has the molecular formula C22H28F6N4O4S2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155864417
Molecular FormulaC22H28F6N4O4S2
Molecular Weight590.61 g/mol
Exact Mass590.15
IUPAC Name2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4S2.2C2HF3O2/c1-15-20-16(14-24-15)12-21-7-2-18(3-8-21)4-9-22(10-5-18)13-17-19-6-11-23-17;2*3-2(4,5)1(6)7/h6,11,14H,2-5,7-10,12-13H2,1H3;2*(H,6,7)
InChIKeySRTXQRLTWZIRRZ-UHFFFAOYSA-N
XLogP5.05
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155864417) is 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SRTXQRLTWZIRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S2.2C2HF3O2/c1-15-20-16(14-24-15)12-21-7-2-18(3-8-21)4-9-22(10-5-18)13-17-19-6-11-23-17;2*3-2(4,5)1(6)7/h6,11,14H,2-5,7-10,12-13H2,1H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.61 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).