3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide

C29H26N6O3S2 — CID 91668298

IUPAC3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3nc(-c4cccc(O)c4)cs3)CC2)c(Nc2nc(-c3cccc(O)c3)cs2)c1
InChIInChI=1S/C29H26N6O3S2/c30-27(38)20-7-8-26(23(15-20)31-28-32-24(16-39-28)18-3-1-5-21(36)13-18)34-9-11-35(12-10-34)29-33-25(17-40-29)19-4-2-6-22(37)14-19/h1-8,13-17,36-37H,9-12H2,(H2,30,38)(H,31,32)
InChIKeyCZZOAECTXWFUKT-UHFFFAOYSA-N
MW570.70 g/mol
LogP5.51
Rot. Bonds7

About 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide

3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide (PubChem CID 91668298) has the molecular formula C29H26N6O3S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide
PubChem CID91668298
Molecular FormulaC29H26N6O3S2
Molecular Weight570.70 g/mol
Exact Mass570.15
IUPAC Name3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3nc(-c4cccc(O)c4)cs3)CC2)c(Nc2nc(-c3cccc(O)c3)cs2)c1
InChIInChI=1S/C29H26N6O3S2/c30-27(38)20-7-8-26(23(15-20)31-28-32-24(16-39-28)18-3-1-5-21(36)13-18)34-9-11-35(12-10-34)29-33-25(17-40-29)19-4-2-6-22(37)14-19/h1-8,13-17,36-37H,9-12H2,(H2,30,38)(H,31,32)
InChIKeyCZZOAECTXWFUKT-UHFFFAOYSA-N
XLogP5.51
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide?
The IUPAC name of 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide (CID 91668298) is 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(c3nc(-c4cccc(O)c4)cs3)CC2)c(Nc2nc(-c3cccc(O)c3)cs2)c1.
What is the InChIKey of 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide?
The InChIKey is CZZOAECTXWFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S2/c30-27(38)20-7-8-26(23(15-20)31-28-32-24(16-39-28)18-3-1-5-21(36)13-18)34-9-11-35(12-10-34)29-33-25(17-40-29)19-4-2-6-22(37)14-19/h1-8,13-17,36-37H,9-12H2,(H2,30,38)(H,31,32).
What are the key properties of 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide?
3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide has a molecular weight of 570.70 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-[4-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]benzamide is sourced from PubChem (CID 91668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).