3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide

C24H20N6O2S — CID 139773937

IUPAC3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
SMILESCOc1cc(-c2nn[nH]n2)ccc1NC(=O)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C24H20N6O2S/c1-32-21-13-17(23-27-29-30-28-23)9-10-19(21)26-24(31)18-7-2-4-15(12-18)8-11-22-25-20(14-33-22)16-5-3-6-16/h2,4,7,9-10,12-14,16H,3,5-6H2,1H3,(H,26,31)(H,27,28,29,30)
InChIKeySAJZDADVEPMWTP-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.25
Rot. Bonds5

About 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide

3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide (PubChem CID 139773937) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
PubChem CID139773937
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
SMILESCOc1cc(-c2nn[nH]n2)ccc1NC(=O)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C24H20N6O2S/c1-32-21-13-17(23-27-29-30-28-23)9-10-19(21)26-24(31)18-7-2-4-15(12-18)8-11-22-25-20(14-33-22)16-5-3-6-16/h2,4,7,9-10,12-14,16H,3,5-6H2,1H3,(H,26,31)(H,27,28,29,30)
InChIKeySAJZDADVEPMWTP-UHFFFAOYSA-N
XLogP4.25
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773820
5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
CID 139773908
4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
CID 139773999
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
CID 139773533
N-(2-methoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 23541019
4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
CID 139773824
2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773729
2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773659
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867
4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
CID 139773922

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide?
The IUPAC name of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide (CID 139773937) is 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide?
The canonical SMILES for 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide is COc1cc(-c2nn[nH]n2)ccc1NC(=O)c1cccc(C#Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide?
The InChIKey is SAJZDADVEPMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-32-21-13-17(23-27-29-30-28-23)9-10-19(21)26-24(31)18-7-2-4-15(12-18)8-11-22-25-20(14-33-22)16-5-3-6-16/h2,4,7,9-10,12-14,16H,3,5-6H2,1H3,(H,26,31)(H,27,28,29,30).
What are the key properties of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide?
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide has a molecular weight of 456.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 139773937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).