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

C20H21N7O2S2 — CID 59262936

IUPAC3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(CN5CCNCC5)nc4c3n2)c1
InChIInChI=1S/C20H21N7O2S2/c21-31(28,29)15-3-1-2-14(10-15)24-20-23-11-13-4-5-16-19(18(13)26-20)25-17(30-16)12-27-8-6-22-7-9-27/h1-5,10-11,22H,6-9,12H2,(H2,21,28,29)(H,23,24,26)
InChIKeyIJCIIDZFRNDQGQ-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.04
Rot. Bonds5

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

3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide (PubChem CID 59262936) has the molecular formula C20H21N7O2S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
PubChem CID59262936
Molecular FormulaC20H21N7O2S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(CN5CCNCC5)nc4c3n2)c1
InChIInChI=1S/C20H21N7O2S2/c21-31(28,29)15-3-1-2-14(10-15)24-20-23-11-13-4-5-16-19(18(13)26-20)25-17(30-16)12-27-8-6-22-7-9-27/h1-5,10-11,22H,6-9,12H2,(H2,21,28,29)(H,23,24,26)
InChIKeyIJCIIDZFRNDQGQ-UHFFFAOYSA-N
XLogP2.04
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
N,N-dimethyl-2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carboxamide
CID 59262750
8-(3-acetamidoanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide;8-(3-acetamidoanilino)-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid;8-(3,5-dimethylanilino)-N,N-dimethyl-[1,3]thiazolo[4,5-h]quinazoline-2-carboxamide;N,N-dimethyl-8-(3-sulfamoylanilino)-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide;3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 158331213
3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 11611670
[2-(3-sulfamoylanilino)thieno[2,3-h]quinazolin-8-yl]methyl 2,2-dimethylpropanoate
CID 11677152
[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
CID 59262752
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262751
4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
CID 11785326
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262756

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide (CID 59262936) is 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(CN5CCNCC5)nc4c3n2)c1.
What is the InChIKey of 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The InChIKey is IJCIIDZFRNDQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S2/c21-31(28,29)15-3-1-2-14(10-15)24-20-23-11-13-4-5-16-19(18(13)26-20)25-17(30-16)12-27-8-6-22-7-9-27/h1-5,10-11,22H,6-9,12H2,(H2,21,28,29)(H,23,24,26).
What are the key properties of 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).