1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

C33H32N6O5S — CID 6706518

About 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6706518) has the molecular formula C33H32N6O5S and a molecular weight of 624.72 g/mol. Its IUPAC name is 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6706518
• Molecular Formula: C33H32N6O5S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.22
• IUPAC Name: 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O1
• InChI: InChI=1S/C33H32N6O5S/c1-39-33(36-37-38-39)45-21-29-19-30(23-9-7-22(20-40)8-10-23)44-31(43-29)24-11-13-25(14-12-24)34-32(41)35-26-15-17-28(18-16-26)42-27-5-3-2-4-6-27/h2-18,29-31,40H,19-21H2,1H3,(H2,34,35,41)/t29-,30+,31+/m0/s1
• InChIKey: JLLUDJZNHOOUIW-OJDZSJEKSA-N
• XLogP: 6.48
• TPSA: 132.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 6706518) is 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O1.

What is the InChIKey of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is JLLUDJZNHOOUIW-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H32N6O5S/c1-39-33(36-37-38-39)45-21-29-19-30(23-9-7-22(20-40)8-10-23)44-31(43-29)24-11-13-25(14-12-24)34-32(41)35-26-15-17-28(18-16-26)42-27-5-3-2-4-6-27/h2-18,29-31,40H,19-21H2,1H3,(H2,34,35,41)/t29-,30+,31+/m0/s1.

What are the key properties of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 624.72 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6706518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).