N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C22H24N6O4S — CID 95730947

About N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 95730947) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• PubChem CID: 95730947
• Molecular Formula: C22H24N6O4S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.16
• IUPAC Name: N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C22H24N6O4S/c1-3-11-28-20(18(13-29)25-21(31)15-6-8-17(32-2)9-7-15)26-27-22(28)33-14-19(30)24-16-5-4-10-23-12-16/h3-10,12,18,29H,1,11,13-14H2,2H3,(H,24,30)(H,25,31)/t18-/m1/s1
• InChIKey: ZBOCUZSWWPMFKT-GOSISDBHSA-N
• XLogP: 2.06
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 95730947) is N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The InChIKey is ZBOCUZSWWPMFKT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-3-11-28-20(18(13-29)25-21(31)15-6-8-17(32-2)9-7-15)26-27-22(28)33-14-19(30)24-16-5-4-10-23-12-16/h3-10,12,18,29H,1,11,13-14H2,2H3,(H,24,30)(H,25,31)/t18-/m1/s1.

What are the key properties of N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 468.54 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-hydroxy-1-[5-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 95730947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).