(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one

C23H26ClN5O3S — CID 67015009

IUPAC(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@H](C)CN1C(=O)COc1csc(Cl)c1
InChIInChI=1S/C23H26ClN5O3S/c1-3-4-19-23(31)28(10-15-5-6-17-18(7-15)26-13-27-22(17)25)14(2)9-29(19)21(30)11-32-16-8-20(24)33-12-16/h5-8,12-14,19H,3-4,9-11H2,1-2H3,(H2,25,26,27)/t14-,19+/m1/s1
InChIKeyLGCCNIXEXADPDD-KUHUBIRLSA-N
MW488.01 g/mol
LogP3.73
Rot. Bonds7

About (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one

(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one (PubChem CID 67015009) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
PubChem CID67015009
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@H](C)CN1C(=O)COc1csc(Cl)c1
InChIInChI=1S/C23H26ClN5O3S/c1-3-4-19-23(31)28(10-15-5-6-17-18(7-15)26-13-27-22(17)25)14(2)9-29(19)21(30)11-32-16-8-20(24)33-12-16/h5-8,12-14,19H,3-4,9-11H2,1-2H3,(H2,25,26,27)/t14-,19+/m1/s1
InChIKeyLGCCNIXEXADPDD-KUHUBIRLSA-N
XLogP3.73
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69025716
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
CID 67014563
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69026480
(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
CID 91525678
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
CID 69027210
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 69026016
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
CID 67013906
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one
CID 174424090
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-hydroxynaphthalene-2-carbonyl)-3-propylpiperazin-2-one
CID 67014712
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
CID 67014961
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
CID 67013867

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one?
The IUPAC name of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one (CID 67015009) is (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one.
What is the SMILES notation for (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one?
The canonical SMILES for (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one is CCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@H](C)CN1C(=O)COc1csc(Cl)c1.
What is the InChIKey of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one?
The InChIKey is LGCCNIXEXADPDD-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-3-4-19-23(31)28(10-15-5-6-17-18(7-15)26-13-27-22(17)25)14(2)9-29(19)21(30)11-32-16-8-20(24)33-12-16/h5-8,12-14,19H,3-4,9-11H2,1-2H3,(H2,25,26,27)/t14-,19+/m1/s1.
What are the key properties of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one?
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one has a molecular weight of 488.01 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one is sourced from PubChem (CID 67015009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).