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

C22H25ClN6O3S — CID 67013906

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
SMILESCN(C)C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H25ClN6O3S/c1-27(2)11-17-22(31)28(10-14-3-4-15-16(9-14)25-13-26-21(15)24)7-8-29(17)19(30)12-32-20-6-5-18(23)33-20/h3-6,9,13,17H,7-8,10-12H2,1-2H3,(H2,24,25,26)/t17-/m0/s1
InChIKeySICAEVPEPWTQDS-KRWDZBQOSA-N
MW489.00 g/mol
LogP2.11
Rot. Bonds7

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

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one (PubChem CID 67013906) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
PubChem CID67013906
Molecular FormulaC22H25ClN6O3S
Molecular Weight489.00 g/mol
Exact Mass488.14
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
SMILESCN(C)C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H25ClN6O3S/c1-27(2)11-17-22(31)28(10-14-3-4-15-16(9-14)25-13-26-21(15)24)7-8-29(17)19(30)12-32-20-6-5-18(23)33-20/h3-6,9,13,17H,7-8,10-12H2,1-2H3,(H2,24,25,26)/t17-/m0/s1
InChIKeySICAEVPEPWTQDS-KRWDZBQOSA-N
XLogP2.11
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-fluorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 54186917
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
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
CID 57025919
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
CID 67013867
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)-1H-pyrazol-5-yl]methyl]-3-(methoxymethyl)piperazin-2-one
CID 87236594

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one (CID 67013906) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one is CN(C)C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one?
The InChIKey is SICAEVPEPWTQDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-27(2)11-17-22(31)28(10-14-3-4-15-16(9-14)25-13-26-21(15)24)7-8-29(17)19(30)12-32-20-6-5-18(23)33-20/h3-6,9,13,17H,7-8,10-12H2,1-2H3,(H2,24,25,26)/t17-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one has a molecular weight of 489.00 g/mol, XLogP of 2.11, 7 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)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one is sourced from PubChem (CID 67013906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).