(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

C23H28N4O3S — CID 42065677

IUPAC(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
SMILESCOc1ccccc1N1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCCC4)CC1
InChIInChI=1S/C23H28N4O3S/c1-30-20-9-5-4-8-19(20)25-10-12-26(13-11-25)21(28)14-16-15-31-23-24-18-7-3-2-6-17(18)22(29)27(16)23/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/t16-/m0/s1
InChIKeyTWLFRCSCVHFLEJ-INIZCTEOSA-N
MW440.57 g/mol
LogP2.52
Rot. Bonds4

About (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

(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 (PubChem CID 42065677) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42065677
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(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
SMILESCOc1ccccc1N1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCCC4)CC1
InChIInChI=1S/C23H28N4O3S/c1-30-20-9-5-4-8-19(20)25-10-12-26(13-11-25)21(28)14-16-15-31-23-24-18-7-3-2-6-17(18)22(29)27(16)23/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/t16-/m0/s1
InChIKeyTWLFRCSCVHFLEJ-INIZCTEOSA-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

Analyze (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 with MolForge

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Related Compounds

(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
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16868053
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-(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-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90559491
(12R)-12-[2-[(3S)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873275
12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 122251769
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42794246
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
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27007260

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1N1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCCC4)CC1.
What is the InChIKey of (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?
The InChIKey is TWLFRCSCVHFLEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-30-20-9-5-4-8-19(20)25-10-12-26(13-11-25)21(28)14-16-15-31-23-24-18-7-3-2-6-17(18)22(29)27(16)23/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/t16-/m0/s1.
What are the key properties of (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?
(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 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-(2-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 42065677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).