1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C18H21F3N4O3S2 — CID 118745114

IUPAC1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C16H20N4OS2.C2HF3O2/c21-15(13-10-22-12-18-13)20-7-3-16(11-20)1-5-19(6-2-16)9-14-17-4-8-23-14;3-2(4,5)1(6)7/h4,8,10,12H,1-3,5-7,9,11H2;(H,6,7)
InChIKeyUBJQRXZXNWBLNF-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.36
Rot. Bonds3

About 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745114) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745114
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC Name1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C16H20N4OS2.C2HF3O2/c21-15(13-10-22-12-18-13)20-7-3-16(11-20)1-5-19(6-2-16)9-14-17-4-8-23-14;3-2(4,5)1(6)7/h4,8,10,12H,1-3,5-7,9,11H2;(H,6,7)
InChIKeyUBJQRXZXNWBLNF-UHFFFAOYSA-N
XLogP3.36
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-Thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 97369934
[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97369937
1,3-Thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97385376
1,3-Thiazol-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97393754
1,3-Thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745101
[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745113
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 128990702
[8-(Oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827515
1,3-Thiazol-4-yl-[8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828522
Pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833250
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155836820
[8-(Cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841410

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 118745114) is 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3nccs3)CC2)C1.
What is the InChIKey of 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UBJQRXZXNWBLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2.C2HF3O2/c21-15(13-10-22-12-18-13)20-7-3-16(11-20)1-5-19(6-2-16)9-14-17-4-8-23-14;3-2(4,5)1(6)7/h4,8,10,12H,1-3,5-7,9,11H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).