N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

C32H36F3N5O5S — CID 44536563

IUPACN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNCc1ccc(-c2nc(CN(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O3S.C2HF3O2/c1-2-3-13-31-18-23-9-11-24(12-10-23)29-33-25(21-39-29)19-35(16-6-15-34-17-14-32-22-34)30(36)28-20-37-26-7-4-5-8-27(26)38-28;3-2(4,5)1(6)7/h4-5,7-12,14,17,21-22,28,31H,2-3,6,13,15-16,18-20H2,1H3;(H,6,7)
InChIKeyKWYPWTCLYMJOQU-UHFFFAOYSA-N
MW659.73 g/mol
LogP5.79
Rot. Bonds13

About N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536563) has the molecular formula C32H36F3N5O5S and a molecular weight of 659.73 g/mol. Its IUPAC name is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44536563
Molecular FormulaC32H36F3N5O5S
Molecular Weight659.73 g/mol
Exact Mass659.24
IUPAC NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNCc1ccc(-c2nc(CN(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O3S.C2HF3O2/c1-2-3-13-31-18-23-9-11-24(12-10-23)29-33-25(21-39-29)19-35(16-6-15-34-17-14-32-22-34)30(36)28-20-37-26-7-4-5-8-27(26)38-28;3-2(4,5)1(6)7/h4-5,7-12,14,17,21-22,28,31H,2-3,6,13,15-16,18-20H2,1H3;(H,6,7)
InChIKeyKWYPWTCLYMJOQU-UHFFFAOYSA-N
XLogP5.79
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44536563) is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is CCCCNCc1ccc(-c2nc(CN(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)cs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KWYPWTCLYMJOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S.C2HF3O2/c1-2-3-13-31-18-23-9-11-24(12-10-23)29-33-25(21-39-29)19-35(16-6-15-34-17-14-32-22-34)30(36)28-20-37-26-7-4-5-8-27(26)38-28;3-2(4,5)1(6)7/h4-5,7-12,14,17,21-22,28,31H,2-3,6,13,15-16,18-20H2,1H3;(H,6,7).
What are the key properties of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.73 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).