7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione

C23H22N4O3S — CID 52659839

IUPAC7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C23H22N4O3S/c1-2-27-22(29)16-8-7-15(13-18(16)25-23(27)30)21(28)26-11-9-14(10-12-26)20-24-17-5-3-4-6-19(17)31-20/h3-8,13-14H,2,9-12H2,1H3,(H,25,30)
InChIKeyDDAKPEOHZAHCLS-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.34
Rot. Bonds3

About 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione

7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione (PubChem CID 52659839) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
PubChem CID52659839
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C23H22N4O3S/c1-2-27-22(29)16-8-7-15(13-18(16)25-23(27)30)21(28)26-11-9-14(10-12-26)20-24-17-5-3-4-6-19(17)31-20/h3-8,13-14H,2,9-12H2,1H3,(H,25,30)
InChIKeyDDAKPEOHZAHCLS-UHFFFAOYSA-N
XLogP3.34
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27782553
1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-4-carboxylic acid
CID 119166689
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 55827425
6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 27782413

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione (CID 52659839) is 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione is CCn1c(=O)[nH]c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione?
The InChIKey is DDAKPEOHZAHCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-27-22(29)16-8-7-15(13-18(16)25-23(27)30)21(28)26-11-9-14(10-12-26)20-24-17-5-3-4-6-19(17)31-20/h3-8,13-14H,2,9-12H2,1H3,(H,25,30).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione?
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione has a molecular weight of 434.52 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 52659839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).