1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide

C18H18N4O3S2 — CID 90604098

IUPAC1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C18H18N4O3S2/c19-27(24,25)14-7-5-12(6-8-14)9-20-17(23)13-10-22(11-13)18-21-15-3-1-2-4-16(15)26-18/h1-8,13H,9-11H2,(H,20,23)(H2,19,24,25)
InChIKeyXEGCSTGJQFVACD-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.70
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 90604098) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
PubChem CID90604098
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C18H18N4O3S2/c19-27(24,25)14-7-5-12(6-8-14)9-20-17(23)13-10-22(11-13)18-21-15-3-1-2-4-16(15)26-18/h1-8,13H,9-11H2,(H,20,23)(H2,19,24,25)
InChIKeyXEGCSTGJQFVACD-UHFFFAOYSA-N
XLogP1.70
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604534
1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604133
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
1-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90610057
1-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 34043894
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 41364793
1-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 47047183
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]azetidine-3-carboxamide
CID 52907998
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 90604422
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 121128686

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide (CID 90604098) is 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is XEGCSTGJQFVACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c19-27(24,25)14-7-5-12(6-8-14)9-20-17(23)13-10-22(11-13)18-21-15-3-1-2-4-16(15)26-18/h1-8,13H,9-11H2,(H,20,23)(H2,19,24,25).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 90604098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).