7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H19N3O3S — CID 30496869

IUPAC7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2N1
InChIInChI=1S/C21H19N3O3S/c25-19-12-27-17-11-14(5-6-15(17)22-19)21(26)24-9-7-13(8-10-24)20-23-16-3-1-2-4-18(16)28-20/h1-6,11,13H,7-10,12H2,(H,22,25)
InChIKeyCRUTUZXNYKOLMV-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.65
Rot. Bonds2

About 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 30496869) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID30496869
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2N1
InChIInChI=1S/C21H19N3O3S/c25-19-12-27-17-11-14(5-6-15(17)22-19)21(26)24-9-7-13(8-10-24)20-23-16-3-1-2-4-18(16)28-20/h1-6,11,13H,7-10,12H2,(H,22,25)
InChIKeyCRUTUZXNYKOLMV-UHFFFAOYSA-N
XLogP3.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 27782413
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]-(3-iodophenyl)methanone
CID 25485731
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
[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
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47007811
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 52659839
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 30496869) is 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2N1.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CRUTUZXNYKOLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-19-12-27-17-11-14(5-6-15(17)22-19)21(26)24-9-7-13(8-10-24)20-23-16-3-1-2-4-18(16)28-20/h1-6,11,13H,7-10,12H2,(H,22,25).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 393.47 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 30496869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).