5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide

C21H24BrClN6O5S2 — CID 166587027

About 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide

5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide (PubChem CID 166587027) has the molecular formula C21H24BrClN6O5S2 and a molecular weight of 619.95 g/mol. Its IUPAC name is 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 166587027
• Molecular Formula: C21H24BrClN6O5S2
• Molecular Weight: 619.95 g/mol
• Exact Mass: 618.01
• IUPAC Name: 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCOC1[C@@H](Sc2cc(Br)cnc2C(=O)N(C)C)OC(CO)[C@H](O)[C@@H]1n1cc(-c2nc(Cl)cs2)nn1
• InChI: InChI=1S/C21H24BrClN6O5S2/c1-4-33-18-16(29-7-11(26-27-29)19-25-14(23)9-35-19)17(31)12(8-30)34-21(18)36-13-5-10(22)6-24-15(13)20(32)28(2)3/h5-7,9,12,16-18,21,30-31H,4,8H2,1-3H3/t12?,16-,17-,18?,21+/m0/s1
• InChIKey: CGUYIQPRLKGZFF-SMSLECIOSA-N
• XLogP: 2.73
• TPSA: 135.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.95
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide (CID 166587027) is 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide is CCOC1[C@@H](Sc2cc(Br)cnc2C(=O)N(C)C)OC(CO)[C@H](O)[C@@H]1n1cc(-c2nc(Cl)cs2)nn1.

What is the InChIKey of 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is CGUYIQPRLKGZFF-SMSLECIOSA-N. The full InChI is InChI=1S/C21H24BrClN6O5S2/c1-4-33-18-16(29-7-11(26-27-29)19-25-14(23)9-35-19)17(31)12(8-30)34-21(18)36-13-5-10(22)6-24-15(13)20(32)28(2)3/h5-7,9,12,16-18,21,30-31H,4,8H2,1-3H3/t12?,16-,17-,18?,21+/m0/s1.

What are the key properties of 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide?

5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 619.95 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 166587027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).