4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C23H22N6O3S — CID 139386805

IUPAC4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESNCCn1ccc2ccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)cc2c1=O
InChIInChI=1S/C23H22N6O3S/c24-8-10-29-9-7-14-1-2-16(11-18(14)22(29)32)19-13-33-23(27-19)28-20(30)12-26-21(31)15-3-5-17(25)6-4-15/h1-7,9,11,13H,8,10,12,24-25H2,(H,26,31)(H,27,28,30)
InChIKeyBIUWTWATVDBBAL-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.03
Rot. Bonds7

About 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 139386805) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID139386805
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESNCCn1ccc2ccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)cc2c1=O
InChIInChI=1S/C23H22N6O3S/c24-8-10-29-9-7-14-1-2-16(11-18(14)22(29)32)19-13-33-23(27-19)28-20(30)12-26-21(31)15-3-5-17(25)6-4-15/h1-7,9,11,13H,8,10,12,24-25H2,(H,26,31)(H,27,28,30)
InChIKeyBIUWTWATVDBBAL-UHFFFAOYSA-N
XLogP2.03
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 155792349
1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669257
4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 155792312
N-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 43036524
3,5-dimethyl-N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 46667813
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
4-fluoro-N-[2-[[4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 36539746
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-bromobenzamide
CID 28861346
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2449815

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 139386805) is 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is NCCn1ccc2ccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)cc2c1=O.
What is the InChIKey of 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is BIUWTWATVDBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c24-8-10-29-9-7-14-1-2-16(11-18(14)22(29)32)19-13-33-23(27-19)28-20(30)12-26-21(31)15-3-5-17(25)6-4-15/h1-7,9,11,13H,8,10,12,24-25H2,(H,26,31)(H,27,28,30).
What are the key properties of 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 462.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[4-[2-(2-aminoethyl)-1-oxoisoquinolin-7-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 139386805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).