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

C41H39N3O4S2 — CID 6691172

About 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

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 (PubChem CID 6691172) has the molecular formula C41H39N3O4S2 and a molecular weight of 701.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 6691172
• Molecular Formula: C41H39N3O4S2
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.24
• IUPAC Name: 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
• SMILES: C[C@@H]1[C@H](CSc2nc3ccccc3s2)O[C@H](c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C41H39N3O4S2/c1-27-36(26-49-41-44-35-15-5-6-16-37(35)50-41)47-39(48-38(27)31-19-17-29(25-45)18-20-31)34-14-8-13-33(22-34)32-12-7-11-30(21-32)24-43-40(46)42-23-28-9-3-2-4-10-28/h2-22,27,36,38-39,45H,23-26H2,1H3,(H2,42,43,46)/t27-,36+,38+,39+/m1/s1
• InChIKey: TYQSUWKGHNZZJW-MEFMFIILSA-N
• XLogP: 9.04
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1[C@H](CSc2nc3ccccc3s2)O[C@H](c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of 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?

The InChIKey is TYQSUWKGHNZZJW-MEFMFIILSA-N. The full InChI is InChI=1S/C41H39N3O4S2/c1-27-36(26-49-41-44-35-15-5-6-16-37(35)50-41)47-39(48-38(27)31-19-17-29(25-45)18-20-31)34-14-8-13-33(22-34)32-12-7-11-30(21-32)24-43-40(46)42-23-28-9-3-2-4-10-28/h2-22,27,36,38-39,45H,23-26H2,1H3,(H2,42,43,46)/t27-,36+,38+,39+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 701.91 g/mol, XLogP of 9.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 6691172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).