5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C22H21Cl2FN4O3S — CID 89026707

About 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 89026707) has the molecular formula C22H21Cl2FN4O3S and a molecular weight of 511.41 g/mol. Its IUPAC name is 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 89026707
• Molecular Formula: C22H21Cl2FN4O3S
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.07
• IUPAC Name: 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](NCl)[C@H](C)O)cc3Cl)s2)cc1C#N
• InChI: InChI=1S/C22H21Cl2FN4O3S/c1-11(2)32-19-5-4-13(6-14(19)9-26)21-28-29-22(33-21)15-7-17(25)20(8-16(15)23)31-10-18(27-24)12(3)30/h4-8,11-12,18,27,30H,10H2,1-3H3/t12-,18+/m0/s1
• InChIKey: ZECJQQUYBKCGOP-KPZWWZAWSA-N
• XLogP: 5.20
• TPSA: 100.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 89026707) is 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](NCl)[C@H](C)O)cc3Cl)s2)cc1C#N.

What is the InChIKey of 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is ZECJQQUYBKCGOP-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3S/c1-11(2)32-19-5-4-13(6-14(19)9-26)21-28-29-22(33-21)15-7-17(25)20(8-16(15)23)31-10-18(27-24)12(3)30/h4-8,11-12,18,27,30H,10H2,1-3H3/t12-,18+/m0/s1.

What are the key properties of 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 511.41 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 89026707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).