N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide

C33H49ClN4O5S — CID 58168504

About N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide

N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide (PubChem CID 58168504) has the molecular formula C33H49ClN4O5S and a molecular weight of 649.30 g/mol. Its IUPAC name is N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide.

Molecular Properties

• Compound Name: N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide
• PubChem CID: 58168504
• Molecular Formula: C33H49ClN4O5S
• Molecular Weight: 649.30 g/mol
• Exact Mass: 648.31
• IUPAC Name: N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide
• SMILES: CCCCN(CCCO)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CC)n2)CCO3)c1Cl
• InChI: InChI=1S/C33H49ClN4O5S/c1-3-5-14-37(15-7-19-39)30(40)11-21-42-20-10-26-8-6-9-27(31(26)34)23-36-16-12-33(13-17-36)25-38(18-22-43-33)32(41)28-24-44-29(4-2)35-28/h6,8-9,24,39H,3-5,7,10-23,25H2,1-2H3
• InChIKey: IUZYMXDMIXUMCN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.30
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide?

The IUPAC name of N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide (CID 58168504) is N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide.

What is the SMILES notation for N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide?

The canonical SMILES for N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide is CCCCN(CCCO)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CC)n2)CCO3)c1Cl.

What is the InChIKey of N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide?

The InChIKey is IUZYMXDMIXUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49ClN4O5S/c1-3-5-14-37(15-7-19-39)30(40)11-21-42-20-10-26-8-6-9-27(31(26)34)23-36-16-12-33(13-17-36)25-38(18-22-43-33)32(41)28-24-44-29(4-2)35-28/h6,8-9,24,39H,3-5,7,10-23,25H2,1-2H3.

What are the key properties of N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide?

N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide has a molecular weight of 649.30 g/mol, XLogP of 4.83, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 58168504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).