(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide

C25H24ClF2N5O4S — CID 167063422

About (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide

(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide (PubChem CID 167063422) has the molecular formula C25H24ClF2N5O4S and a molecular weight of 564.01 g/mol. Its IUPAC name is (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide
• PubChem CID: 167063422
• Molecular Formula: C25H24ClF2N5O4S
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.12
• IUPAC Name: (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide
• SMILES: CC(C)N(C(=O)[C@H]1CC(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O1)c1ccc2ncsc2c1
• InChI: InChI=1S/C25H24ClF2N5O4S/c1-12(2)33(14-3-4-17-22(7-14)38-11-29-17)25(36)20-8-19(24(35)21(10-34)37-20)32-9-18(30-31-32)13-5-15(27)23(26)16(28)6-13/h3-7,9,11-12,19-21,24,34-35H,8,10H2,1-2H3/t19?,20-,21-,24-/m1/s1
• InChIKey: INKVARNAQDZZKX-VIMIFYJLSA-N
• XLogP: 3.98
• TPSA: 113.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?

The IUPAC name of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide (CID 167063422) is (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide.

What is the SMILES notation for (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?

The canonical SMILES for (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide is CC(C)N(C(=O)[C@H]1CC(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O1)c1ccc2ncsc2c1.

What is the InChIKey of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?

The InChIKey is INKVARNAQDZZKX-VIMIFYJLSA-N. The full InChI is InChI=1S/C25H24ClF2N5O4S/c1-12(2)33(14-3-4-17-22(7-14)38-11-29-17)25(36)20-8-19(24(35)21(10-34)37-20)32-9-18(30-31-32)13-5-15(27)23(26)16(28)6-13/h3-7,9,11-12,19-21,24,34-35H,8,10H2,1-2H3/t19?,20-,21-,24-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?

(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 167063422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).