amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol

C21H23F3N6O2S — CID 123658545

IUPACamino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol
SMILESCN1CCN(c2cc(-c3csc(Nc4cc(C(N)O)ccc4OC(F)(F)F)n3)ccn2)CC1
InChIInChI=1S/C21H23F3N6O2S/c1-29-6-8-30(9-7-29)18-11-13(4-5-26-18)16-12-33-20(28-16)27-15-10-14(19(25)31)2-3-17(15)32-21(22,23)24/h2-5,10-12,19,31H,6-9,25H2,1H3,(H,27,28)
InChIKeyJQECBMXRORHYMH-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.55
Rot. Bonds6

About amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol

amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol (PubChem CID 123658545) has the molecular formula C21H23F3N6O2S and a molecular weight of 480.52 g/mol. Its IUPAC name is amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Nameamino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol
PubChem CID123658545
Molecular FormulaC21H23F3N6O2S
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Nameamino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol
SMILESCN1CCN(c2cc(-c3csc(Nc4cc(C(N)O)ccc4OC(F)(F)F)n3)ccn2)CC1
InChIInChI=1S/C21H23F3N6O2S/c1-29-6-8-30(9-7-29)18-11-13(4-5-26-18)16-12-33-20(28-16)27-15-10-14(19(25)31)2-3-17(15)32-21(22,23)24/h2-5,10-12,19,31H,6-9,25H2,1H3,(H,27,28)
InChIKeyJQECBMXRORHYMH-UHFFFAOYSA-N
XLogP3.55
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 87944560
4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89427087
4-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazole
CID 103597501
4-(4-methoxyphenyl)-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazole
CID 103597491
4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 155792349
4-(4-imidazol-1-ylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58911143
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 58911122
1-[3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)phenyl]ethanone;1-[4-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]phenyl]ethanone;4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazole;4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazole;1-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)phenyl]ethanone;1-[3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)phenyl]ethanone
CID 160522386
4-(4-imidazol-1-ylphenyl)-N-[2-methyl-5-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910706
N-(4-iodophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910824
N-(3,4-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 59626916
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307

Frequently Asked Questions

What is the IUPAC name of amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol (CID 123658545) is amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol is CN1CCN(c2cc(-c3csc(Nc4cc(C(N)O)ccc4OC(F)(F)F)n3)ccn2)CC1.
What is the InChIKey of amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is JQECBMXRORHYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2S/c1-29-6-8-30(9-7-29)18-11-13(4-5-26-18)16-12-33-20(28-16)27-15-10-14(19(25)31)2-3-17(15)32-21(22,23)24/h2-5,10-12,19,31H,6-9,25H2,1H3,(H,27,28).
What are the key properties of amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol?
amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 480.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 123658545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).