2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide

C31H39N5O3S — CID 58135381

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide (PubChem CID 58135381) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide
• PubChem CID: 58135381
• Molecular Formula: C31H39N5O3S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.28
• IUPAC Name: 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nc(C(=O)CC)cs2)ccc1C
• InChI: InChI=1S/C31H39N5O3S/c1-5-7-10-15-32-29(38)19-35(20-30(39)34(4)36-17-24-11-8-9-12-25(24)18-36)27-16-23(14-13-22(27)3)31-33-26(21-40-31)28(37)6-2/h8-9,11-14,16,21H,5-7,10,15,17-20H2,1-4H3,(H,32,38)
• InChIKey: HESBWRBSLYZUTM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide?

The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide (CID 58135381) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide.

What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide?

The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nc(C(=O)CC)cs2)ccc1C.

What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide?

The InChIKey is HESBWRBSLYZUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-5-7-10-15-32-29(38)19-35(20-30(39)34(4)36-17-24-11-8-9-12-25(24)18-36)27-16-23(14-13-22(27)3)31-33-26(21-40-31)28(37)6-2/h8-9,11-14,16,21H,5-7,10,15,17-20H2,1-4H3,(H,32,38).

What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide?

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide has a molecular weight of 561.75 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(4-propanoyl-1,3-thiazol-2-yl)anilino]-N-pentylacetamide is sourced from PubChem (CID 58135381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).