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

C17H24N4O2S — CID 30608393

IUPAC(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESCN1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCCC4)CC1
InChIInChI=1S/C17H24N4O2S/c1-19-6-8-20(9-7-19)15(22)10-12-11-24-17-18-14-5-3-2-4-13(14)16(23)21(12)17/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyVHPUQWNWPRMAMJ-LBPRGKRZSA-N
MW348.47 g/mol
LogP0.93
Rot. Bonds2

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

(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (PubChem CID 30608393) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (3S)-3-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
PubChem CID30608393
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESCN1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCCC4)CC1
InChIInChI=1S/C17H24N4O2S/c1-19-6-8-20(9-7-19)15(22)10-12-11-24-17-18-14-5-3-2-4-13(14)16(23)21(12)17/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyVHPUQWNWPRMAMJ-LBPRGKRZSA-N
XLogP0.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-(4-methylpiperazin-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (CID 30608393) is (3S)-3-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is CN1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCCC4)CC1.
What is the InChIKey of (3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The InChIKey is VHPUQWNWPRMAMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-19-6-8-20(9-7-19)15(22)10-12-11-24-17-18-14-5-3-2-4-13(14)16(23)21(12)17/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
(3S)-3-[2-(4-methylpiperazin-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 348.47 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-methylpiperazin-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 30608393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).