azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone

C23H23ClN6O5S2 — CID 174038382

About azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone

azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone (PubChem CID 174038382) has the molecular formula C23H23ClN6O5S2 and a molecular weight of 563.06 g/mol. Its IUPAC name is azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone
• PubChem CID: 174038382
• Molecular Formula: C23H23ClN6O5S2
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.09
• IUPAC Name: azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone
• SMILES: C#Cc1cnc(C(=O)N2CCC2)c(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4nc(Cl)cs4)nn3)[C@@H]2OC)c1
• InChI: InChI=1S/C23H23ClN6O5S2/c1-3-12-7-15(17(25-8-12)22(33)29-5-4-6-29)37-23-20(34-2)18(19(32)14(10-31)35-23)30-9-13(27-28-30)21-26-16(24)11-36-21/h1,7-9,11,14,18-20,23,31-32H,4-6,10H2,2H3/t14?,18?,19-,20-,23+/m0/s1
• InChIKey: UDPZXNYAZGHMEI-FAAULAAPSA-N
• XLogP: 1.70
• TPSA: 135.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone?

The IUPAC name of azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone (CID 174038382) is azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone.

What is the SMILES notation for azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone?

The canonical SMILES for azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone is C#Cc1cnc(C(=O)N2CCC2)c(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4nc(Cl)cs4)nn3)[C@@H]2OC)c1.

What is the InChIKey of azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone?

The InChIKey is UDPZXNYAZGHMEI-FAAULAAPSA-N. The full InChI is InChI=1S/C23H23ClN6O5S2/c1-3-12-7-15(17(25-8-12)22(33)29-5-4-6-29)37-23-20(34-2)18(19(32)14(10-31)35-23)30-9-13(27-28-30)21-26-16(24)11-36-21/h1,7-9,11,14,18-20,23,31-32H,4-6,10H2,2H3/t14?,18?,19-,20-,23+/m0/s1.

What are the key properties of azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone?

azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone has a molecular weight of 563.06 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[3-[(2R,3S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-ethynyl-2-pyridinyl]methanone is sourced from PubChem (CID 174038382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).