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

C20H22N6OS2 — CID 143037354

IUPACpiperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol
SMILESOC(c1nc2c(s1)CCc1cnc(Nc3cccc(S)c3)nc1-2)N1CCNCC1
InChIInChI=1S/C20H22N6OS2/c27-19(26-8-6-21-7-9-26)18-24-17-15(29-18)5-4-12-11-22-20(25-16(12)17)23-13-2-1-3-14(28)10-13/h1-3,10-11,19,21,27-28H,4-9H2,(H,22,23,25)
InChIKeyUERBAWCPINUYKT-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.63
Rot. Bonds4

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

piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol (PubChem CID 143037354) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol.

Molecular Properties

Compound Namepiperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol
PubChem CID143037354
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Namepiperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol
SMILESOC(c1nc2c(s1)CCc1cnc(Nc3cccc(S)c3)nc1-2)N1CCNCC1
InChIInChI=1S/C20H22N6OS2/c27-19(26-8-6-21-7-9-26)18-24-17-15(29-18)5-4-12-11-22-20(25-16(12)17)23-13-2-1-3-14(28)10-13/h1-3,10-11,19,21,27-28H,4-9H2,(H,22,23,25)
InChIKeyUERBAWCPINUYKT-UHFFFAOYSA-N
XLogP2.63
TPSA86.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid
CID 163919450
3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 59262892
8-(3-acetamidoanilino)-N,N-dimethyl-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262940
1-[3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 158190859
1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 159366525
N,N-dimethyl-8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262738
[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 89125840
N,N-dimethyl-8-[3-(2-oxopropyl)anilino]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 158478356
N-(3,5-dimethylphenyl)-2-(piperazin-1-ylmethyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
CID 59262784
[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
CID 143037321
3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
CID 89125799
2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol
CID 145026963

Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol?
The IUPAC name of piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol (CID 143037354) is piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol.
What is the SMILES notation for piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol?
The canonical SMILES for piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol is OC(c1nc2c(s1)CCc1cnc(Nc3cccc(S)c3)nc1-2)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol?
The InChIKey is UERBAWCPINUYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS2/c27-19(26-8-6-21-7-9-26)18-24-17-15(29-18)5-4-12-11-22-20(25-16(12)17)23-13-2-1-3-14(28)10-13/h1-3,10-11,19,21,27-28H,4-9H2,(H,22,23,25).
What are the key properties of piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol?
piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol has a molecular weight of 426.57 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol is sourced from PubChem (CID 143037354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).