1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

C19H14ClN3O4S — CID 71785433

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H14ClN3O4S/c20-12-2-3-13-16(6-12)28-19(21-13)22-17(24)11-7-23(8-11)18(25)10-1-4-14-15(5-10)27-9-26-14/h1-6,11H,7-9H2,(H,21,22,24)
InChIKeyPBHAEFZPYQKEIA-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.39
Rot. Bonds3

About 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 71785433) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
PubChem CID71785433
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H14ClN3O4S/c20-12-2-3-13-16(6-12)28-19(21-13)22-17(24)11-7-23(8-11)18(25)10-1-4-14-15(5-10)27-9-26-14/h1-6,11H,7-9H2,(H,21,22,24)
InChIKeyPBHAEFZPYQKEIA-UHFFFAOYSA-N
XLogP3.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90512891
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 43054844
1-(1,3-benzodioxole-5-carbonyl)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]azetidine-3-carboxamide
CID 71785385
1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90513773
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
1-(1,3-benzodioxole-5-carbonyl)-N-(4-carbamoylphenyl)azetidine-3-carboxamide
CID 90512981
1-(1,3-benzodioxole-5-carbonyl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90512866
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 167759023
(3S)-1-(4-chlorobenzoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 25361437
1-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylphenyl)azetidine-3-carboxamide
CID 90512838
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
3-chloro-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 7202716

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 71785433) is 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The InChIKey is PBHAEFZPYQKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-12-2-3-13-16(6-12)28-19(21-13)22-17(24)11-7-23(8-11)18(25)10-1-4-14-15(5-10)27-9-26-14/h1-6,11H,7-9H2,(H,21,22,24).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 71785433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).