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

C21H29F6N3O4S — CID 118745822

IUPAC2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CCN(CC2CC2)CC3)n1
InChIInChI=1S/C17H27N3S.2C2HF3O2/c1-2-15(1)13-19-8-3-17(4-9-19)5-10-20(11-6-17)14-16-18-7-12-21-16;2*3-2(4,5)1(6)7/h7,12,15H,1-6,8-11,13-14H2;2*(H,6,7)
InChIKeyPXXIIOAIORUKAQ-UHFFFAOYSA-N
MW533.54 g/mol
LogP4.50
Rot. Bonds4

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

2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745822) has the molecular formula C21H29F6N3O4S and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745822
Molecular FormulaC21H29F6N3O4S
Molecular Weight533.54 g/mol
Exact Mass533.18
IUPAC Name2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CCN(CC2CC2)CC3)n1
InChIInChI=1S/C17H27N3S.2C2HF3O2/c1-2-15(1)13-19-8-3-17(4-9-19)5-10-20(11-6-17)14-16-18-7-12-21-16;2*3-2(4,5)1(6)7/h7,12,15H,1-6,8-11,13-14H2;2*(H,6,7)
InChIKeyPXXIIOAIORUKAQ-UHFFFAOYSA-N
XLogP4.50
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745822) is 2-[[9-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CCN(CC2CC2)CC3)n1.
What is the InChIKey of 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PXXIIOAIORUKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S.2C2HF3O2/c1-2-15(1)13-19-8-3-17(4-9-19)5-10-20(11-6-17)14-16-18-7-12-21-16;2*3-2(4,5)1(6)7/h7,12,15H,1-6,8-11,13-14H2;2*(H,6,7).
What are the key properties of 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).