[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone

C20H21N7OS2 — CID 89125840

IUPAC[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
SMILESNSc1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCNCC4)nc2CC3)c1
InChIInChI=1S/C20H21N7OS2/c21-30-14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)29-18(25-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9,21H2,(H,23,24,26)
InChIKeyRJVUJLSAUPCGSA-UHFFFAOYSA-N
MW439.57 g/mol
LogP2.45
Rot. Bonds4

About [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone

[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone (PubChem CID 89125840) has the molecular formula C20H21N7OS2 and a molecular weight of 439.57 g/mol. Its IUPAC name is [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
PubChem CID89125840
Molecular FormulaC20H21N7OS2
Molecular Weight439.57 g/mol
Exact Mass439.12
IUPAC Name[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
SMILESNSc1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCNCC4)nc2CC3)c1
InChIInChI=1S/C20H21N7OS2/c21-30-14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)29-18(25-15)19(28)27-8-6-22-7-9-27/h1-3,10-11,22H,4-9,21H2,(H,23,24,26)
InChIKeyRJVUJLSAUPCGSA-UHFFFAOYSA-N
XLogP2.45
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone (CID 89125840) is [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone is NSc1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCNCC4)nc2CC3)c1.
What is the InChIKey of [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is RJVUJLSAUPCGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS2/c21-30-14-3-1-2-13(10-14)24-20-23-11-12-4-5-15-17(16(12)26-20)29-18(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 [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone?
[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 439.57 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 89125840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).