1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

C33H36N4O5S2 — CID 5191873

About 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (PubChem CID 5191873) has the molecular formula C33H36N4O5S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• PubChem CID: 5191873
• Molecular Formula: C33H36N4O5S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.21
• IUPAC Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CSc3nnc(C)s3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H36N4O5S2/c1-21(39)29(16-23-6-4-3-5-7-23)35-32(40)34-18-24-8-14-27(15-9-24)31-41-28(20-43-33-37-36-22(2)44-33)17-30(42-31)26-12-10-25(19-38)11-13-26/h3-15,28-31,38H,16-20H2,1-2H3,(H2,34,35,40)
• InChIKey: FKJCUDQJCLTJFK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (CID 5191873) is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

What is the SMILES notation for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The canonical SMILES for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CSc3nnc(C)s3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The InChIKey is FKJCUDQJCLTJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S2/c1-21(39)29(16-23-6-4-3-5-7-23)35-32(40)34-18-24-8-14-27(15-9-24)31-41-28(20-43-33-37-36-22(2)44-33)17-30(42-31)26-12-10-25(19-38)11-13-26/h3-15,28-31,38H,16-20H2,1-2H3,(H2,34,35,40).

What are the key properties of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 632.81 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 5191873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).