(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate

C19H18ClN5O3S — CID 54168402

IUPAC(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
SMILESNc1ncnc2cc(CN3CCN(C(=O)OCc4ccc(Cl)s4)CC3=O)ccc12
InChIInChI=1S/C19H18ClN5O3S/c20-16-4-2-13(29-16)10-28-19(27)25-6-5-24(17(26)9-25)8-12-1-3-14-15(7-12)22-11-23-18(14)21/h1-4,7,11H,5-6,8-10H2,(H2,21,22,23)
InChIKeyOTHALGYTOCLXDJ-UHFFFAOYSA-N
MW431.91 g/mol
LogP2.91
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate

(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 54168402) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID54168402
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
SMILESNc1ncnc2cc(CN3CCN(C(=O)OCc4ccc(Cl)s4)CC3=O)ccc12
InChIInChI=1S/C19H18ClN5O3S/c20-16-4-2-13(29-16)10-28-19(27)25-6-5-24(17(26)9-25)8-12-1-3-14-15(7-12)22-11-23-18(14)21/h1-4,7,11H,5-6,8-10H2,(H2,21,22,23)
InChIKeyOTHALGYTOCLXDJ-UHFFFAOYSA-N
XLogP2.91
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
CID 174448595
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one
CID 57141271
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54404892
1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
CID 142647119
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-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
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-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
CID 67013906

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate (CID 54168402) is (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate is Nc1ncnc2cc(CN3CCN(C(=O)OCc4ccc(Cl)s4)CC3=O)ccc12.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is OTHALGYTOCLXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c20-16-4-2-13(29-16)10-28-19(27)25-6-5-24(17(26)9-25)8-12-1-3-14-15(7-12)22-11-23-18(14)21/h1-4,7,11H,5-6,8-10H2,(H2,21,22,23).
What are the key properties of (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate?
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 431.91 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 54168402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).