N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C29H31N3O3S — CID 25121765

About N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 25121765) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 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-benzofuran-7-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-benzofuran-7-carboxamide
• PubChem CID: 25121765
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3c2OCC3)c1
• InChI: InChI=1S/C29H31N3O3S/c1-18-6-4-8-21(16-18)26-24(31-28(36-26)20-11-12-20)29(34)32-14-3-2-9-22(32)17-30-27(33)23-10-5-7-19-13-15-35-25(19)23/h4-8,10,16,20,22H,2-3,9,11-15,17H2,1H3,(H,30,33)/t22-/m0/s1
• InChIKey: ZNXNMKXKDDSVID-QFIPXVFZSA-N
• XLogP: 5.36
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzofuran-7-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-benzofuran-7-carboxamide (CID 25121765) is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-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-benzofuran-7-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-benzofuran-7-carboxamide is Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3c2OCC3)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-benzofuran-7-carboxamide?

The InChIKey is ZNXNMKXKDDSVID-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-18-6-4-8-21(16-18)26-24(31-28(36-26)20-11-12-20)29(34)32-14-3-2-9-22(32)17-30-27(33)23-10-5-7-19-13-15-35-25(19)23/h4-8,10,16,20,22H,2-3,9,11-15,17H2,1H3,(H,30,33)/t22-/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-benzofuran-7-carboxamide?

N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-benzofuran-7-carboxamide is sourced from PubChem (CID 25121765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).