7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C23H21N5O2S — CID 166207806

IUPAC7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C23H21N5O2S/c29-21-18-7-6-16(13-19(18)25-23(31)26-21)22(30)28-11-9-27(10-12-28)14-17-4-1-3-15-5-2-8-24-20(15)17/h1-8,13H,9-12,14H2,(H2,25,26,29,31)
InChIKeyLSCIIPKFJXEFKQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.09
Rot. Bonds3

About 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 166207806) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID166207806
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C23H21N5O2S/c29-21-18-7-6-16(13-19(18)25-23(31)26-21)22(30)28-11-9-27(10-12-28)14-17-4-1-3-15-5-2-8-24-20(15)17/h1-8,13H,9-12,14H2,(H2,25,26,29,31)
InChIKeyLSCIIPKFJXEFKQ-UHFFFAOYSA-N
XLogP3.09
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
(4-pyrazol-1-ylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623005
2-methyl-6-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 16622937
(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16962419
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623056
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622948
4-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]-2H-phthalazin-1-one
CID 16622943
N-methoxy-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55706599
[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 97013755
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980

Frequently Asked Questions

What is the IUPAC name of 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 166207806) is 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCN(Cc2cccc3cccnc23)CC1.
What is the InChIKey of 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is LSCIIPKFJXEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-21-18-7-6-16(13-19(18)25-23(31)26-21)22(30)28-11-9-27(10-12-28)14-17-4-1-3-15-5-2-8-24-20(15)17/h1-8,13H,9-12,14H2,(H2,25,26,29,31).
What are the key properties of 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 431.52 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 166207806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).