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

C25H22N6OS — CID 139773557

IUPACN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(-c2nn[nH]n2)ccc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C25H22N6OS/c1-2-17-14-19(24-28-30-31-29-24)10-11-21(17)25(32)26-20-8-3-5-16(13-20)9-12-23-27-22(15-33-23)18-6-4-7-18/h3,5,8,10-11,13-15,18H,2,4,6-7H2,1H3,(H,26,32)(H,28,29,30,31)
InChIKeyWNAQZLDAIMIBNM-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.81
Rot. Bonds5

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

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 139773557) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
PubChem CID139773557
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC NameN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(-c2nn[nH]n2)ccc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C25H22N6OS/c1-2-17-14-19(24-28-30-31-29-24)10-11-21(17)25(32)26-20-8-3-5-16(13-20)9-12-23-27-22(15-33-23)18-6-4-7-18/h3,5,8,10-11,13-15,18H,2,4,6-7H2,1H3,(H,26,32)(H,28,29,30,31)
InChIKeyWNAQZLDAIMIBNM-UHFFFAOYSA-N
XLogP4.81
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773731
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773649
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
CID 139773908
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
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
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
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
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 N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide (CID 139773557) is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide is CCc1cc(-c2nn[nH]n2)ccc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide?
The InChIKey is WNAQZLDAIMIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-2-17-14-19(24-28-30-31-29-24)10-11-21(17)25(32)26-20-8-3-5-16(13-20)9-12-23-27-22(15-33-23)18-6-4-7-18/h3,5,8,10-11,13-15,18H,2,4,6-7H2,1H3,(H,26,32)(H,28,29,30,31).
What are the key properties of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide?
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 454.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 139773557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).