7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one

C22H21N5O3S — CID 126898525

IUPAC7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
SMILESO=C(c1ccc2ncsc2c1)N1CCN(c2ccc3c(=O)n(CCO)cnc3c2)CC1
InChIInChI=1S/C22H21N5O3S/c28-10-9-27-13-23-19-12-16(2-3-17(19)22(27)30)25-5-7-26(8-6-25)21(29)15-1-4-18-20(11-15)31-14-24-18/h1-4,11-14,28H,5-10H2
InChIKeyORVFRHQYQLGKTF-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.96
Rot. Bonds4

About 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one

7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one (PubChem CID 126898525) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
PubChem CID126898525
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
SMILESO=C(c1ccc2ncsc2c1)N1CCN(c2ccc3c(=O)n(CCO)cnc3c2)CC1
InChIInChI=1S/C22H21N5O3S/c28-10-9-27-13-23-19-12-16(2-3-17(19)22(27)30)25-5-7-26(8-6-25)21(29)15-1-4-18-20(11-15)31-14-24-18/h1-4,11-14,28H,5-10H2
InChIKeyORVFRHQYQLGKTF-UHFFFAOYSA-N
XLogP1.96
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one with MolForge

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Related Compounds

7-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898540
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
4-[3-(2-hydroxyethyl)-4-oxoquinazolin-7-yl]-N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 126898602
3-(2-hydroxyethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126898623
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605
3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one
CID 126898597
3-(2-hydroxyethyl)-7-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]quinazolin-4-one
CID 126898638
3-(2-hydroxyethyl)-7-[4-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]piperazin-1-yl]quinazolin-4-one
CID 126898584
3-(2-hydroxyethyl)-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-one
CID 126898641
3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898859
3-(2-hydroxyethyl)-7-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898635
3-(2-hydroxyethyl)-7-[4-(5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898874

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
The IUPAC name of 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one (CID 126898525) is 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one.
What is the SMILES notation for 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
The canonical SMILES for 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one is O=C(c1ccc2ncsc2c1)N1CCN(c2ccc3c(=O)n(CCO)cnc3c2)CC1.
What is the InChIKey of 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
The InChIKey is ORVFRHQYQLGKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c28-10-9-27-13-23-19-12-16(2-3-17(19)22(27)30)25-5-7-26(8-6-25)21(29)15-1-4-18-20(11-15)31-14-24-18/h1-4,11-14,28H,5-10H2.
What are the key properties of 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one has a molecular weight of 435.51 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one is sourced from PubChem (CID 126898525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).