prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate

C26H29N3O5S2 — CID 4197932

About prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 4197932) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 4197932
• Molecular Formula: C26H29N3O5S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.15
• IUPAC Name: prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cccc(C2OC(CSc3nnc(C)s3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C26H29N3O5S2/c1-4-12-32-25(31)27-21-7-5-6-20(13-21)24-33-22(15-35-26-29-28-17(3)36-26)16(2)23(34-24)19-10-8-18(14-30)9-11-19/h4-11,13,16,22-24,30H,1,12,14-15H2,2-3H3,(H,27,31)
• InChIKey: OPMCOWOYHKMLRD-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 4197932) is prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc(C2OC(CSc3nnc(C)s3)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is OPMCOWOYHKMLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-4-12-32-25(31)27-21-7-5-6-20(13-21)24-33-22(15-35-26-29-28-17(3)36-26)16(2)23(34-24)19-10-8-18(14-30)9-11-19/h4-11,13,16,22-24,30H,1,12,14-15H2,2-3H3,(H,27,31).

What are the key properties of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 4197932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).