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

C20H21N7O2S2 — CID 70947075

IUPAC3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide
SMILESNS(=O)c1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCNCC4)nc2CC3)c1
InChIInChI=1S/C20H21N7O2S2/c21-31(29)14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)30-18(25-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9,21H2,(H,23,24,26)
InChIKeyFBLRVJPADYDALG-UHFFFAOYSA-N
MW455.57 g/mol
LogP1.47
Rot. Bonds4

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

3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide (PubChem CID 70947075) has the molecular formula C20H21N7O2S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide
PubChem CID70947075
Molecular FormulaC20H21N7O2S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide
SMILESNS(=O)c1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCNCC4)nc2CC3)c1
InChIInChI=1S/C20H21N7O2S2/c21-31(29)14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)30-18(25-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9,21H2,(H,23,24,26)
InChIKeyFBLRVJPADYDALG-UHFFFAOYSA-N
XLogP1.47
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide?
The IUPAC name of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide (CID 70947075) is 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide.
What is the SMILES notation for 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide?
The canonical SMILES for 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide is NS(=O)c1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCNCC4)nc2CC3)c1.
What is the InChIKey of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide?
The InChIKey is FBLRVJPADYDALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S2/c21-31(29)14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)30-18(25-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9,21H2,(H,23,24,26).
What are the key properties of 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide?
3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide has a molecular weight of 455.57 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfinamide is sourced from PubChem (CID 70947075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).