N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C40H36N2O4S2 — CID 6691153

IUPACN-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESC[C@@H]1[C@H](CSc2nc3ccccc3s2)O[C@H](c2cccc(-c3cccc(CNC(=O)c4ccccc4)c3)c2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C40H36N2O4S2/c1-26-35(25-47-40-42-34-15-5-6-16-36(34)48-40)45-39(46-37(26)29-19-17-27(24-43)18-20-29)33-14-8-13-32(22-33)31-12-7-9-28(21-31)23-41-38(44)30-10-3-2-4-11-30/h2-22,26,35,37,39,43H,23-25H2,1H3,(H,41,44)/t26-,35+,37+,39+/m1/s1
InChIKeyTYKGQGIBHPFHHD-LEIZTAGHSA-N
MW672.87 g/mol
LogP8.97
Rot. Bonds10

About N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6691153) has the molecular formula C40H36N2O4S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
PubChem CID6691153
Molecular FormulaC40H36N2O4S2
Molecular Weight672.87 g/mol
Exact Mass672.21
IUPAC NameN-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESC[C@@H]1[C@H](CSc2nc3ccccc3s2)O[C@H](c2cccc(-c3cccc(CNC(=O)c4ccccc4)c3)c2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C40H36N2O4S2/c1-26-35(25-47-40-42-34-15-5-6-16-36(34)48-40)45-39(46-37(26)29-19-17-27(24-43)18-20-29)33-14-8-13-32(22-33)31-12-7-9-28(21-31)23-41-38(44)30-10-3-2-4-11-30/h2-22,26,35,37,39,43H,23-25H2,1H3,(H,41,44)/t26-,35+,37+,39+/m1/s1
InChIKeyTYKGQGIBHPFHHD-LEIZTAGHSA-N
XLogP8.97
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide with MolForge

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Related Compounds

1-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea
CID 6691172
N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6685407
1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea
CID 4625757
N-[[3-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3592187
6-acetamido-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6685421
N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 4183683
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6685359
N-[[3-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4253064
(2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6685412
1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6685330
2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3513644
2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6685327

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6691153) is N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@@H]1[C@H](CSc2nc3ccccc3s2)O[C@H](c2cccc(-c3cccc(CNC(=O)c4ccccc4)c3)c2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The InChIKey is TYKGQGIBHPFHHD-LEIZTAGHSA-N. The full InChI is InChI=1S/C40H36N2O4S2/c1-26-35(25-47-40-42-34-15-5-6-16-36(34)48-40)45-39(46-37(26)29-19-17-27(24-43)18-20-29)33-14-8-13-32(22-33)31-12-7-9-28(21-31)23-41-38(44)30-10-3-2-4-11-30/h2-22,26,35,37,39,43H,23-25H2,1H3,(H,41,44)/t26-,35+,37+,39+/m1/s1.
What are the key properties of N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 672.87 g/mol, XLogP of 8.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6691153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).