1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

C33H41N5O4S — CID 3467608

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

1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3467608) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 3467608
• Molecular Formula: C33H41N5O4S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.29
• IUPAC Name: 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CC1C(CSc2nncn2C)OC(c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C33H41N5O4S/c1-20-28(18-43-32-37-34-19-38(32)2)41-30(42-29(20)25-8-6-21(17-39)7-9-25)26-4-3-5-27(13-26)35-31(40)36-33-14-22-10-23(15-33)12-24(11-22)16-33/h3-9,13,19-20,22-24,28-30,39H,10-12,14-18H2,1-2H3,(H2,35,36,40)
• InChIKey: GNHJKCGCMMCVAG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (CID 3467608) is 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is CC1C(CSc2nncn2C)OC(c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is GNHJKCGCMMCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-20-28(18-43-32-37-34-19-38(32)2)41-30(42-29(20)25-8-6-21(17-39)7-9-25)26-4-3-5-27(13-26)35-31(40)36-33-14-22-10-23(15-33)12-24(11-22)16-33/h3-9,13,19-20,22-24,28-30,39H,10-12,14-18H2,1-2H3,(H2,35,36,40).

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

1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 603.79 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3467608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).