[1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate

C33H41N5O6S — CID 130196551

About [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate

[1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate (PubChem CID 130196551) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
• PubChem CID: 130196551
• Molecular Formula: C33H41N5O6S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.28
• IUPAC Name: [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
• SMILES: CN(CCCCC(=O)Nc1ccc(C2OCCO2)cc1)C(=O)CCN1CCC(OC(=O)Nc2ncsc2-c2ccccc2)CC1
• InChI: InChI=1S/C33H41N5O6S/c1-37(17-6-5-9-28(39)35-26-12-10-25(11-13-26)32-42-21-22-43-32)29(40)16-20-38-18-14-27(15-19-38)44-33(41)36-31-30(45-23-34-31)24-7-3-2-4-8-24/h2-4,7-8,10-13,23,27,32H,5-6,9,14-22H2,1H3,(H,35,39)(H,36,41)
• InChIKey: NLSPFHJZPAPIOL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

The IUPAC name of [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate (CID 130196551) is [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

The canonical SMILES for [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate is CN(CCCCC(=O)Nc1ccc(C2OCCO2)cc1)C(=O)CCN1CCC(OC(=O)Nc2ncsc2-c2ccccc2)CC1.

What is the InChIKey of [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

The InChIKey is NLSPFHJZPAPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-37(17-6-5-9-28(39)35-26-12-10-25(11-13-26)32-42-21-22-43-32)29(40)16-20-38-18-14-27(15-19-38)44-33(41)36-31-30(45-23-34-31)24-7-3-2-4-8-24/h2-4,7-8,10-13,23,27,32H,5-6,9,14-22H2,1H3,(H,35,39)(H,36,41).

What are the key properties of [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

[1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate has a molecular weight of 635.79 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 130196551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).