(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one

C22H23ClN4O3S — CID 54517271

IUPAC(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
SMILESCC[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)CCN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H23ClN4O3S/c1-2-18-22(29)26(12-14-3-4-15-16(24)7-8-25-17(15)11-14)9-10-27(18)20(28)13-30-21-6-5-19(23)31-21/h3-8,11,18H,2,9-10,12-13H2,1H3,(H2,24,25)/t18-/m0/s1
InChIKeyYNGUIVWXPRQDKT-SFHVURJKSA-N
MW458.97 g/mol
LogP3.56
Rot. Bonds6

About (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one

(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one (PubChem CID 54517271) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
PubChem CID54517271
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
SMILESCC[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)CCN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H23ClN4O3S/c1-2-18-22(29)26(12-14-3-4-15-16(24)7-8-25-17(15)11-14)9-10-27(18)20(28)13-30-21-6-5-19(23)31-21/h3-8,11,18H,2,9-10,12-13H2,1H3,(H2,24,25)/t18-/m0/s1
InChIKeyYNGUIVWXPRQDKT-SFHVURJKSA-N
XLogP3.56
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one (CID 54517271) is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one is CC[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)CCN1C(=O)COc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
The InChIKey is YNGUIVWXPRQDKT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-2-18-22(29)26(12-14-3-4-15-16(24)7-8-25-17(15)11-14)9-10-27(18)20(28)13-30-21-6-5-19(23)31-21/h3-8,11,18H,2,9-10,12-13H2,1H3,(H2,24,25)/t18-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one has a molecular weight of 458.97 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 54517271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).