(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

C23H28N4O3S — CID 42065675

IUPAC(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)cc1
InChIInChI=1S/C23H28N4O3S/c1-30-18-8-6-16(7-9-18)25-10-12-26(13-11-25)21(28)14-17-15-31-23-24-20-5-3-2-4-19(20)22(29)27(17)23/h6-9,17H,2-5,10-15H2,1H3/t17-/m0/s1
InChIKeyZRYFFBQADADYOD-KRWDZBQOSA-N
MW440.57 g/mol
LogP2.52
Rot. Bonds4

About (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (PubChem CID 42065675) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
PubChem CID42065675
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)cc1
InChIInChI=1S/C23H28N4O3S/c1-30-18-8-6-16(7-9-18)25-10-12-26(13-11-25)21(28)14-17-15-31-23-24-20-5-3-2-4-19(20)22(29)27(17)23/h6-9,17H,2-5,10-15H2,1H3/t17-/m0/s1
InChIKeyZRYFFBQADADYOD-KRWDZBQOSA-N
XLogP2.52
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one with MolForge

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Related Compounds

(3S)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 42065677
12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90586544
12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 121113890
12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860884
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135514886
12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90636046
6-(3-chlorophenyl)-12-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859762
12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90641447
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 90579229
6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859983
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2672640
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (CID 42065675) is (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is COc1ccc(N2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)cc1.
What is the InChIKey of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The InChIKey is ZRYFFBQADADYOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-30-18-8-6-16(7-9-18)25-10-12-26(13-11-25)21(28)14-17-15-31-23-24-20-5-3-2-4-19(20)22(29)27(17)23/h6-9,17H,2-5,10-15H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one has a molecular weight of 440.57 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 42065675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).