2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C37H49N5O4S — CID 170592100

About 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592100) has the molecular formula C37H49N5O4S and a molecular weight of 659.90 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 170592100
• Molecular Formula: C37H49N5O4S
• Molecular Weight: 659.90 g/mol
• Exact Mass: 659.35
• IUPAC Name: 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CCCCC1=NC2(CCN(C(=O)CC(C)C)CC2)C(=O)N1Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C37H49N5O4S/c1-7-9-14-33-38-37(17-19-41(20-18-37)34(43)21-25(3)4)36(44)42(33)23-28-15-16-30(29(22-28)24-45-8-2)31-12-10-11-13-32(31)47-40-35-26(5)27(6)46-39-35/h10-13,15-16,22,25H,7-9,14,17-21,23-24H2,1-6H3,(H,39,40)
• InChIKey: AKDCVVZMIFSDTR-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.90
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170592100) is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)CC(C)C)CC2)C(=O)N1Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is AKDCVVZMIFSDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4S/c1-7-9-14-33-38-37(17-19-41(20-18-37)34(43)21-25(3)4)36(44)42(33)23-28-15-16-30(29(22-28)24-45-8-2)31-12-10-11-13-32(31)47-40-35-26(5)27(6)46-39-35/h10-13,15-16,22,25H,7-9,14,17-21,23-24H2,1-6H3,(H,39,40).

What are the key properties of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 659.90 g/mol, XLogP of 7.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).