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

C17H23F3N6O3S — CID 154885867

IUPAC[1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(CC2CCN(Cc3ccsc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6OS.C2HF3O2/c16-15(22)17-7-14-10-21(19-18-14)9-12-1-4-20(5-2-12)8-13-3-6-23-11-13;3-2(4,5)1(6)7/h3,6,10-12H,1-2,4-5,7-9H2,(H3,16,17,22);(H,6,7)
InChIKeySZCFXHKAVVJYLQ-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.05
Rot. Bonds6

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

[1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154885867) has the molecular formula C17H23F3N6O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154885867
Molecular FormulaC17H23F3N6O3S
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name[1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(CC2CCN(Cc3ccsc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6OS.C2HF3O2/c16-15(22)17-7-14-10-21(19-18-14)9-12-1-4-20(5-2-12)8-13-3-6-23-11-13;3-2(4,5)1(6)7/h3,6,10-12H,1-2,4-5,7-9H2,(H3,16,17,22);(H,6,7)
InChIKeySZCFXHKAVVJYLQ-UHFFFAOYSA-N
XLogP2.05
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;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

Related Compounds

3-Methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
CID 154884469
[1-[[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154885563
N-methyl-N-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methyl]-1-thiophen-3-ylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154886099
3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 154888370
4-[[1-[1-(2-Thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
CID 154888724
[4-[[4-(Methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 154890504
4-[4-(Pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891169
[1-[[1-[(5-Methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154891945
N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154924541
N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154925194
1,1-Dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155857578
N-[(1-{[1-(3-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
CID 29087479

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154885867) is [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is NC(=O)NCc1cn(CC2CCN(Cc3ccsc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is SZCFXHKAVVJYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS.C2HF3O2/c16-15(22)17-7-14-10-21(19-18-14)9-12-1-4-20(5-2-12)8-13-3-6-23-11-13;3-2(4,5)1(6)7/h3,6,10-12H,1-2,4-5,7-9H2,(H3,16,17,22);(H,6,7).
What are the key properties of [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 448.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).