[1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C18H25F3N6O3S — CID 154891945

IUPAC[1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC(Cn3cc(CNC(N)=O)nn3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6OS.C2HF3O2/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23;3-2(4,5)1(6)7/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23);(H,6,7)
InChIKeyFKCFXTIZFQJONC-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.36
Rot. Bonds6

About [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154891945) has the molecular formula C18H25F3N6O3S and a molecular weight of 462.50 g/mol. Its IUPAC name is [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154891945
Molecular FormulaC18H25F3N6O3S
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name[1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC(Cn3cc(CNC(N)=O)nn3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6OS.C2HF3O2/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23;3-2(4,5)1(6)7/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23);(H,6,7)
InChIKeyFKCFXTIZFQJONC-UHFFFAOYSA-N
XLogP2.36
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154891945) is [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCC(Cn3cc(CNC(N)=O)nn3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is FKCFXTIZFQJONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS.C2HF3O2/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23;3-2(4,5)1(6)7/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23);(H,6,7).
What are the key properties of [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 462.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).