(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one

C22H23ClN4O4S — CID 174424090

IUPAC(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one
SMILESCO[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)C(C)CN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H23ClN4O4S/c1-13-10-27(19(28)12-31-20-6-5-18(23)32-20)22(30-2)21(29)26(13)11-14-3-4-15-16(24)7-8-25-17(15)9-14/h3-9,13,22H,10-12H2,1-2H3,(H2,24,25)/t13?,22-/m0/s1
InChIKeyPKYPDZYOAKTQKC-OGDGHAERSA-N
MW474.97 g/mol
LogP3.14
Rot. Bonds6

About (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one

(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one (PubChem CID 174424090) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one
PubChem CID174424090
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one
SMILESCO[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)C(C)CN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H23ClN4O4S/c1-13-10-27(19(28)12-31-20-6-5-18(23)32-20)22(30-2)21(29)26(13)11-14-3-4-15-16(24)7-8-25-17(15)9-14/h3-9,13,22H,10-12H2,1-2H3,(H2,24,25)/t13?,22-/m0/s1
InChIKeyPKYPDZYOAKTQKC-OGDGHAERSA-N
XLogP3.14
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
CID 67013867
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69026480
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69025716
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
CID 67013906
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
CID 67015009
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
CID 67014563
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
CID 91525678
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-fluorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 54186917
1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid
CID 70117544

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one (CID 174424090) is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one is CO[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)C(C)CN1C(=O)COc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one?
The InChIKey is PKYPDZYOAKTQKC-OGDGHAERSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-13-10-27(19(28)12-31-20-6-5-18(23)32-20)22(30-2)21(29)26(13)11-14-3-4-15-16(24)7-8-25-17(15)9-14/h3-9,13,22H,10-12H2,1-2H3,(H2,24,25)/t13?,22-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one?
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one has a molecular weight of 474.97 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-6-methylpiperazin-2-one is sourced from PubChem (CID 174424090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).