N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

C26H22ClN3O3S — CID 91754841

About N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754841) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
• PubChem CID: 91754841
• Molecular Formula: C26H22ClN3O3S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.11
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)sc1C(=O)NCc1ccnc(Cl)c1
• InChI: InChI=1S/C26H22ClN3O3S/c1-16-24(25(31)29-15-17-11-12-28-23(27)13-17)34-26(30-16)32-20-8-10-22-19(14-20)7-9-21(33-22)18-5-3-2-4-6-18/h2-6,8,10-14,21H,7,9,15H2,1H3,(H,29,31)/t21-/m0/s1
• InChIKey: MMGLWZYFZWRXNF-NRFANRHFSA-N
• XLogP: 6.29
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (CID 91754841) is N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is Cc1nc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)sc1C(=O)NCc1ccnc(Cl)c1.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

The InChIKey is MMGLWZYFZWRXNF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-16-24(25(31)29-15-17-11-12-28-23(27)13-17)34-26(30-16)32-20-8-10-22-19(14-20)7-9-21(33-22)18-5-3-2-4-6-18/h2-6,8,10-14,21H,7,9,15H2,1H3,(H,29,31)/t21-/m0/s1.

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-4-methyl-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).