3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one

C22H27N5O2S — CID 126898777

IUPAC3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(Cc4nc5c(s4)CCCC5)CC3)cc2ncn1CCO
InChIInChI=1S/C22H27N5O2S/c28-12-11-27-15-23-19-13-16(5-6-17(19)22(27)29)26-9-7-25(8-10-26)14-21-24-18-3-1-2-4-20(18)30-21/h5-6,13,15,28H,1-4,7-12,14H2
InChIKeyXFZDGKGQFAGTQY-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.05
Rot. Bonds5

About 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one

3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898777) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898777
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(Cc4nc5c(s4)CCCC5)CC3)cc2ncn1CCO
InChIInChI=1S/C22H27N5O2S/c28-12-11-27-15-23-19-13-16(5-6-17(19)22(27)29)26-9-7-25(8-10-26)14-21-24-18-3-1-2-4-20(18)30-21/h5-6,13,15,28H,1-4,7-12,14H2
InChIKeyXFZDGKGQFAGTQY-UHFFFAOYSA-N
XLogP2.05
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxyethyl)-7-[4-(5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898874
3-(2-hydroxyethyl)-7-[4-(1,2,4-oxadiazol-5-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898761
3-(2-hydroxyethyl)-7-[4-[(1-methyl-6-oxopyridazin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898729
3-(2-hydroxyethyl)-7-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898756
3-(2-hydroxyethyl)-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-one
CID 126898641
3-(2-hydroxyethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126898623
7-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898652
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605
3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898859
3-(2-hydroxyethyl)-7-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]quinazolin-4-one
CID 126898638
7-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898766
3-(2-hydroxyethyl)-7-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898635

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one (CID 126898777) is 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one is O=c1c2ccc(N3CCN(Cc4nc5c(s4)CCCC5)CC3)cc2ncn1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is XFZDGKGQFAGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-12-11-27-15-23-19-13-16(5-6-17(19)22(27)29)26-9-7-25(8-10-26)14-21-24-18-3-1-2-4-20(18)30-21/h5-6,13,15,28H,1-4,7-12,14H2.
What are the key properties of 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 425.56 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-7-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).