2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

C23H22Cl3N3O4S2 — CID 6695104

About 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6695104) has the molecular formula C23H22Cl3N3O4S2 and a molecular weight of 574.94 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6695104
• Molecular Formula: C23H22Cl3N3O4S2
• Molecular Weight: 574.94 g/mol
• Exact Mass: 573.01
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: Cc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)O2)s1
• InChI: InChI=1S/C23H22Cl3N3O4S2/c1-13-28-29-22(35-13)34-12-18-10-19(15-7-5-14(11-30)6-8-15)33-20(32-18)16-3-2-4-17(9-16)27-21(31)23(24,25)26/h2-9,18-20,30H,10-12H2,1H3,(H,27,31)/t18-,19+,20+/m0/s1
• InChIKey: OWDKMCWUWLTPFJ-XUVXKRRUSA-N
• XLogP: 5.99
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.94
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6695104) is 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is Cc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)O2)s1.

What is the InChIKey of 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is OWDKMCWUWLTPFJ-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H22Cl3N3O4S2/c1-13-28-29-22(35-13)34-12-18-10-19(15-7-5-14(11-30)6-8-15)33-20(32-18)16-3-2-4-17(9-16)27-21(31)23(24,25)26/h2-9,18-20,30H,10-12H2,1H3,(H,27,31)/t18-,19+,20+/m0/s1.

What are the key properties of 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 574.94 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).