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

C26H32N4O4S — CID 6705364

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

1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6705364) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6705364
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nccn3C)O2)cc1
• InChI: InChI=1S/C26H32N4O4S/c1-4-27-25(32)29-21-11-9-20(10-12-21)24-33-22(16-35-26-28-13-14-30(26)3)17(2)23(34-24)19-7-5-18(15-31)6-8-19/h5-14,17,22-24,31H,4,15-16H2,1-3H3,(H2,27,29,32)/t17-,22+,23?,24+/m1/s1
• InChIKey: PMLVWADNQDSENA-DCUUSRKRSA-N
• XLogP: 4.64
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6705364) is 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nccn3C)O2)cc1.

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

The InChIKey is PMLVWADNQDSENA-DCUUSRKRSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-27-25(32)29-21-11-9-20(10-12-21)24-33-22(16-35-26-28-13-14-30(26)3)17(2)23(34-24)19-7-5-18(15-31)6-8-19/h5-14,17,22-24,31H,4,15-16H2,1-3H3,(H2,27,29,32)/t17-,22+,23?,24+/m1/s1.

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

1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 496.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6705364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).