3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide

C22H23N7O3S2 — CID 59262815

IUPAC3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2nc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C22H23N7O3S2/c1-14(30)29-9-7-28(8-10-29)13-19-26-21-18(33-19)6-5-15-12-24-22(27-20(15)21)25-16-3-2-4-17(11-16)34(23,31)32/h2-6,11-12H,7-10,13H2,1H3,(H2,23,31,32)(H,24,25,27)
InChIKeyQAGMRRHNFPTLMG-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.29
Rot. Bonds5

About 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide

3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide (PubChem CID 59262815) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
PubChem CID59262815
Molecular FormulaC22H23N7O3S2
Molecular Weight497.61 g/mol
Exact Mass497.13
IUPAC Name3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2nc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C22H23N7O3S2/c1-14(30)29-9-7-28(8-10-29)13-19-26-21-18(33-19)6-5-15-12-24-22(27-20(15)21)25-16-3-2-4-17(11-16)34(23,31)32/h2-6,11-12H,7-10,13H2,1H3,(H2,23,31,32)(H,24,25,27)
InChIKeyQAGMRRHNFPTLMG-UHFFFAOYSA-N
XLogP2.29
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide (CID 59262815) is 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide is CC(=O)N1CCN(Cc2nc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.
What is the InChIKey of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The InChIKey is QAGMRRHNFPTLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-14(30)29-9-7-28(8-10-29)13-19-26-21-18(33-19)6-5-15-12-24-22(27-20(15)21)25-16-3-2-4-17(11-16)34(23,31)32/h2-6,11-12H,7-10,13H2,1H3,(H2,23,31,32)(H,24,25,27).
What are the key properties of 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-acetylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).