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

C19H18ClN5O3S — CID 139904196

IUPAC(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)Oc1ccc(Cl)s1
InChIInChI=1S/C19H18ClN5O3S/c1-11-18(26)24(6-7-25(11)19(27)28-16-5-4-15(20)29-16)9-12-2-3-13-14(8-12)22-10-23-17(13)21/h2-5,8,10-11H,6-7,9H2,1H3,(H2,21,22,23)/t11-/m0/s1
InChIKeyJEQVAJAQGSTLCU-NSHDSACASA-N
MW431.91 g/mol
LogP3.16
Rot. Bonds3

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

(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 139904196) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID139904196
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)Oc1ccc(Cl)s1
InChIInChI=1S/C19H18ClN5O3S/c1-11-18(26)24(6-7-25(11)19(27)28-16-5-4-15(20)29-16)9-12-2-3-13-14(8-12)22-10-23-17(13)21/h2-5,8,10-11H,6-7,9H2,1H3,(H2,21,22,23)/t11-/m0/s1
InChIKeyJEQVAJAQGSTLCU-NSHDSACASA-N
XLogP3.16
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate (CID 139904196) is (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate is C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)Oc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is JEQVAJAQGSTLCU-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-11-18(26)24(6-7-25(11)19(27)28-16-5-4-15(20)29-16)9-12-2-3-13-14(8-12)22-10-23-17(13)21/h2-5,8,10-11H,6-7,9H2,1H3,(H2,21,22,23)/t11-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate?
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 431.91 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 139904196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).