N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H30FN5O7S — CID 171671132

IUPACN-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc2sccn2c1CN(CCCn1ccnc1)Cc1ccccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H22FN5S.C6H8O7/c1-16-19(26-11-12-27-20(26)23-16)14-25(9-4-8-24-10-7-22-15-24)13-17-5-2-3-6-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-7,10-12,15H,4,8-9,13-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKXHBCIBFYLLDOA-UHFFFAOYSA-N
MW575.62 g/mol
LogP2.88
Rot. Bonds13

About N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671132) has the molecular formula C26H30FN5O7S and a molecular weight of 575.62 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671132
Molecular FormulaC26H30FN5O7S
Molecular Weight575.62 g/mol
Exact Mass575.18
IUPAC NameN-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc2sccn2c1CN(CCCn1ccnc1)Cc1ccccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H22FN5S.C6H8O7/c1-16-19(26-11-12-27-20(26)23-16)14-25(9-4-8-24-10-7-22-15-24)13-17-5-2-3-6-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-7,10-12,15H,4,8-9,13-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKXHBCIBFYLLDOA-UHFFFAOYSA-N
XLogP2.88
TPSA170.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671123
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine
CID 16677048
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670280
N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671140
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670282
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671089
N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700538
5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671027
5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46962084
2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 118747353
N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669933
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 16676748

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671132) is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nc2sccn2c1CN(CCCn1ccnc1)Cc1ccccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KXHBCIBFYLLDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5S.C6H8O7/c1-16-19(26-11-12-27-20(26)23-16)14-25(9-4-8-24-10-7-22-15-24)13-17-5-2-3-6-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-7,10-12,15H,4,8-9,13-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 575.62 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).