N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide

C29H28N6O4S — CID 98203004

About N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 98203004) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
• PubChem CID: 98203004
• Molecular Formula: C29H28N6O4S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
• SMILES: O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCc1ccco1
• InChI: InChI=1S/C29H28N6O4S/c36-25(30-18-21-9-6-16-39-21)19-40-29-32-23-11-5-4-10-22(23)27-31-24(28(38)35(27)29)17-26(37)34-14-12-33(13-15-34)20-7-2-1-3-8-20/h1-11,16,24H,12-15,17-19H2,(H,30,36)/t24-/m0/s1
• InChIKey: CLBLUMGDQCCFGK-DEOSSOPVSA-N
• XLogP: 3.03
• TPSA: 110.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide (CID 98203004) is N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide is O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCc1ccco1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

The InChIKey is CLBLUMGDQCCFGK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N6O4S/c36-25(30-18-21-9-6-16-39-21)19-40-29-32-23-11-5-4-10-22(23)27-31-24(28(38)35(27)29)17-26(37)34-14-12-33(13-15-34)20-7-2-1-3-8-20/h1-11,16,24H,12-15,17-19H2,(H,30,36)/t24-/m0/s1.

What are the key properties of N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 556.65 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 98203004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).