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

C23H18N6OS — CID 139773649

IUPAC3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C23H18N6OS/c30-23(24-19-9-3-7-17(13-19)22-26-28-29-27-22)18-8-1-4-15(12-18)10-11-21-25-20(14-31-21)16-5-2-6-16/h1,3-4,7-9,12-14,16H,2,5-6H2,(H,24,30)(H,26,27,28,29)
InChIKeySEEPXHONYIHIDV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.24
Rot. Bonds4

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

3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide (PubChem CID 139773649) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
PubChem CID139773649
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C23H18N6OS/c30-23(24-19-9-3-7-17(13-19)22-26-28-29-27-22)18-8-1-4-15(12-18)10-11-21-25-20(14-31-21)16-5-2-6-16/h1,3-4,7-9,12-14,16H,2,5-6H2,(H,24,30)(H,26,27,28,29)
InChIKeySEEPXHONYIHIDV-UHFFFAOYSA-N
XLogP4.24
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773731
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
3-bromo-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17126994
3,4-dichloro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17163668
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
4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole
CID 139773895

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide?
The IUPAC name of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide (CID 139773649) is 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide?
The canonical SMILES for 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide is O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide?
The InChIKey is SEEPXHONYIHIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c30-23(24-19-9-3-7-17(13-19)22-26-28-29-27-22)18-8-1-4-15(12-18)10-11-21-25-20(14-31-21)16-5-2-6-16/h1,3-4,7-9,12-14,16H,2,5-6H2,(H,24,30)(H,26,27,28,29).
What are the key properties of 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide?
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide has a molecular weight of 426.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 139773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).