N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide

C22H21N5O3S — CID 18451053

IUPACN-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2csc3c(/C=C/C(=O)N4CCNC(=O)C4)cnc(N)c23)cc1
InChIInChI=1S/C22H21N5O3S/c1-13(28)26-16-5-2-14(3-6-16)17-12-31-21-15(10-25-22(23)20(17)21)4-7-19(30)27-9-8-24-18(29)11-27/h2-7,10,12H,8-9,11H2,1H3,(H2,23,25)(H,24,29)(H,26,28)/b7-4+
InChIKeyZKBZXELVVDZXGQ-QPJJXVBHSA-N
MW435.51 g/mol
LogP2.48
Rot. Bonds4

About N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide

N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide (PubChem CID 18451053) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide
PubChem CID18451053
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2csc3c(/C=C/C(=O)N4CCNC(=O)C4)cnc(N)c23)cc1
InChIInChI=1S/C22H21N5O3S/c1-13(28)26-16-5-2-14(3-6-16)17-12-31-21-15(10-25-22(23)20(17)21)4-7-19(30)27-9-8-24-18(29)11-27/h2-7,10,12H,8-9,11H2,1H3,(H2,23,25)(H,24,29)(H,26,28)/b7-4+
InChIKeyZKBZXELVVDZXGQ-QPJJXVBHSA-N
XLogP2.48
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide (CID 18451053) is N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2csc3c(/C=C/C(=O)N4CCNC(=O)C4)cnc(N)c23)cc1.
What is the InChIKey of N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide?
The InChIKey is ZKBZXELVVDZXGQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13(28)26-16-5-2-14(3-6-16)17-12-31-21-15(10-25-22(23)20(17)21)4-7-19(30)27-9-8-24-18(29)11-27/h2-7,10,12H,8-9,11H2,1H3,(H2,23,25)(H,24,29)(H,26,28)/b7-4+.
What are the key properties of N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide?
N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(E)-3-oxo-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 18451053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).