2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C23H26N4O3S — CID 142585106

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585106) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 142585106
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccsc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C23H26N4O3S/c1-30-20-12-18(2-3-19(20)17(13-24)14-25)27-10-7-23(22(27)29)5-8-26(9-6-23)21(28)16-4-11-31-15-16/h2-4,11-15,24H,5-10,25H2,1H3/b17-14+,24-13+
• InChIKey: NNMLYKUIDRNPJY-FZPJYYLDSA-N
• XLogP: 3.37
• TPSA: 99.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 142585106) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccsc4)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is NNMLYKUIDRNPJY-FZPJYYLDSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-30-20-12-18(2-3-19(20)17(13-24)14-25)27-10-7-23(22(27)29)5-8-26(9-6-23)21(28)16-4-11-31-15-16/h2-4,11-15,24H,5-10,25H2,1H3/b17-14+,24-13+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 438.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).