3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide

C20H21N7O3S2 — CID 11626963

IUPAC3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2nc(C(=O)N4CCNCC4)sc2CC3)c1
InChIInChI=1S/C20H21N7O3S2/c21-32(29,30)14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)25-18(31-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9H2,(H2,21,29,30)(H,23,24,26)
InChIKeyGBWILECYWZMOLK-UHFFFAOYSA-N
MW471.57 g/mol
LogP1.14
Rot. Bonds4

About 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide

3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide (PubChem CID 11626963) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
PubChem CID11626963
Molecular FormulaC20H21N7O3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC Name3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2nc(C(=O)N4CCNCC4)sc2CC3)c1
InChIInChI=1S/C20H21N7O3S2/c21-32(29,30)14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)25-18(31-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9H2,(H2,21,29,30)(H,23,24,26)
InChIKeyGBWILECYWZMOLK-UHFFFAOYSA-N
XLogP1.14
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide (CID 11626963) is 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2nc(C(=O)N4CCNCC4)sc2CC3)c1.
What is the InChIKey of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
The InChIKey is GBWILECYWZMOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c21-32(29,30)14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)25-18(31-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9H2,(H2,21,29,30)(H,23,24,26).
What are the key properties of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide?
3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide has a molecular weight of 471.57 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11626963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).