N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C29H31N3O4S — CID 25121757

About N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 25121757) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 25121757
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3c2OCCO3)c1
• InChI: InChI=1S/C29H31N3O4S/c1-18-6-4-7-20(16-18)26-24(31-28(37-26)19-11-12-19)29(34)32-13-3-2-8-21(32)17-30-27(33)22-9-5-10-23-25(22)36-15-14-35-23/h4-7,9-10,16,19,21H,2-3,8,11-15,17H2,1H3,(H,30,33)/t21-/m0/s1
• InChIKey: LQKLTIMFKHBIMY-NRFANRHFSA-N
• XLogP: 5.19
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 25121757) is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3c2OCCO3)c1.

What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is LQKLTIMFKHBIMY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-18-6-4-7-20(16-18)26-24(31-28(37-26)19-11-12-19)29(34)32-13-3-2-8-21(32)17-30-27(33)22-9-5-10-23-25(22)36-15-14-35-23/h4-7,9-10,16,19,21H,2-3,8,11-15,17H2,1H3,(H,30,33)/t21-/m0/s1.

What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 25121757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).