(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one

C21H24ClN5O3S — CID 57025919

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one (PubChem CID 57025919) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
• PubChem CID: 57025919
• Molecular Formula: C21H24ClN5O3S
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.13
• IUPAC Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
• SMILES: COC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1CCOc1ccc(Cl)s1
• InChI: InChI=1S/C21H24ClN5O3S/c1-29-12-17-21(28)27(7-6-26(17)8-9-30-19-5-4-18(22)31-19)11-14-2-3-15-16(10-14)24-13-25-20(15)23/h2-5,10,13,17H,6-9,11-12H2,1H3,(H2,23,24,25)/t17-/m0/s1
• InChIKey: LLCSNVXDRDZISH-KRWDZBQOSA-N
• XLogP: 2.67
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one (CID 57025919) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one is COC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1CCOc1ccc(Cl)s1.

What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one?

The InChIKey is LLCSNVXDRDZISH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-29-12-17-21(28)27(7-6-26(17)8-9-30-19-5-4-18(22)31-19)11-14-2-3-15-16(10-14)24-13-25-20(15)23/h2-5,10,13,17H,6-9,11-12H2,1H3,(H2,23,24,25)/t17-/m0/s1.

What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one?

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one has a molecular weight of 461.98 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one is sourced from PubChem (CID 57025919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).