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

C21H27F3N4O3S — CID 155839281

IUPAC[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.C2HF3O2/c1-21-12-7-20-17(21)14-22-8-3-19(4-9-22)5-10-23(11-6-19)18(24)16-2-13-25-15-16;3-2(4,5)1(6)7/h2,7,12-13,15H,3-6,8-11,14H2,1H3;(H,6,7)
InChIKeyUQVMQRUQXGDGLT-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.63
Rot. Bonds3

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

[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839281) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155839281
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.C2HF3O2/c1-21-12-7-20-17(21)14-22-8-3-19(4-9-22)5-10-23(11-6-19)18(24)16-2-13-25-15-16;3-2(4,5)1(6)7/h2,7,12-13,15H,3-6,8-11,14H2,1H3;(H,6,7)
InChIKeyUQVMQRUQXGDGLT-UHFFFAOYSA-N
XLogP3.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155839281) is [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UQVMQRUQXGDGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C2HF3O2/c1-21-12-7-20-17(21)14-22-8-3-19(4-9-22)5-10-23(11-6-19)18(24)16-2-13-25-15-16;3-2(4,5)1(6)7/h2,7,12-13,15H,3-6,8-11,14H2,1H3;(H,6,7).
What are the key properties of [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).