N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide

C₂₂H₂₃N₅O₂S — CID 139351873

About N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide

N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 139351873) has the molecular formula C₂₂H₂₃N₅O₂S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 139351873
• Molecular Formula: C₂₂H₂₃N₅O₂S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1CO)c1csc(CCNCc2cc3ccccc3[nH]2)n1
• InChI: InChI=1S/C22H23N5O2S/c28-13-16-5-3-8-24-19(16)12-25-22(29)20-14-30-21(27-20)7-9-23-11-17-10-15-4-1-2-6-18(15)26-17/h1-6,8,10,14,23,26,28H,7,9,11-13H2,(H,25,29)
• InChIKey: RQTMVFKQDQYYAZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 139351873) is N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1CO)c1csc(CCNCc2cc3ccccc3[nH]2)n1.

What is the InChIKey of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is RQTMVFKQDQYYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-13-16-5-3-8-24-19(16)12-25-22(29)20-14-30-21(27-20)7-9-23-11-17-10-15-4-1-2-6-18(15)26-17/h1-6,8,10,14,23,26,28H,7,9,11-13H2,(H,25,29).

What are the key properties of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?

N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139351873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139351873 — identifiers, structure, computed properties (public domain)

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