1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid

C33H39F3N6O3S — CID 44536444

IUPAC1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid
SMILESCCCCNCc1ccc(-c2nc(CN(CCCn3ccnc3)C(=O)N[C@@H]3C[C@H]3c3ccccc3)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H38N6OS.C2HF3O2/c1-2-3-14-32-20-24-10-12-26(13-11-24)30-34-27(22-39-30)21-37(17-7-16-36-18-15-33-23-36)31(38)35-29-19-28(29)25-8-5-4-6-9-25;3-2(4,5)1(6)7/h4-6,8-13,15,18,22-23,28-29,32H,2-3,7,14,16-17,19-21H2,1H3,(H,35,38);(H,6,7)/t28-,29+;/m0./s1
InChIKeyVIASLUQPMFYKMM-QBYKQQEBSA-N
MW656.78 g/mol
LogP6.69
Rot. Bonds14

About 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid

1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536444) has the molecular formula C33H39F3N6O3S and a molecular weight of 656.78 g/mol. Its IUPAC name is 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536444
Molecular FormulaC33H39F3N6O3S
Molecular Weight656.78 g/mol
Exact Mass656.28
IUPAC Name1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid
SMILESCCCCNCc1ccc(-c2nc(CN(CCCn3ccnc3)C(=O)N[C@@H]3C[C@H]3c3ccccc3)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H38N6OS.C2HF3O2/c1-2-3-14-32-20-24-10-12-26(13-11-24)30-34-27(22-39-30)21-37(17-7-16-36-18-15-33-23-36)31(38)35-29-19-28(29)25-8-5-4-6-9-25;3-2(4,5)1(6)7/h4-6,8-13,15,18,22-23,28-29,32H,2-3,7,14,16-17,19-21H2,1H3,(H,35,38);(H,6,7)/t28-,29+;/m0./s1
InChIKeyVIASLUQPMFYKMM-QBYKQQEBSA-N
XLogP6.69
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid (CID 44536444) is 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid is CCCCNCc1ccc(-c2nc(CN(CCCn3ccnc3)C(=O)N[C@@H]3C[C@H]3c3ccccc3)cs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is VIASLUQPMFYKMM-QBYKQQEBSA-N. The full InChI is InChI=1S/C31H38N6OS.C2HF3O2/c1-2-3-14-32-20-24-10-12-26(13-11-24)30-34-27(22-39-30)21-37(17-7-16-36-18-15-33-23-36)31(38)35-29-19-28(29)25-8-5-4-6-9-25;3-2(4,5)1(6)7/h4-6,8-13,15,18,22-23,28-29,32H,2-3,7,14,16-17,19-21H2,1H3,(H,35,38);(H,6,7)/t28-,29+;/m0./s1.
What are the key properties of 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid?
1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 656.78 g/mol, XLogP of 6.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1R,2S)-2-phenylcyclopropyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).