[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C20H23F3N6O3S — CID 154889243

IUPAC[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(C2CCN(Cc3cc4ccccc4s3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6OS.C2HF3O2/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16;3-2(4,5)1(6)7/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25);(H,6,7)
InChIKeyBVZLNKFRASYQGK-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.13
Rot. Bonds5

About [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154889243) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154889243
Molecular FormulaC20H23F3N6O3S
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(C2CCN(Cc3cc4ccccc4s3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6OS.C2HF3O2/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16;3-2(4,5)1(6)7/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25);(H,6,7)
InChIKeyBVZLNKFRASYQGK-UHFFFAOYSA-N
XLogP3.13
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154889243) is [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is NC(=O)NCc1cn(C2CCN(Cc3cc4ccccc4s3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is BVZLNKFRASYQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS.C2HF3O2/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16;3-2(4,5)1(6)7/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25);(H,6,7).
What are the key properties of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 484.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).