2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid

C25H20N6O3S — CID 139773908

IUPAC2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2cccc(C#Cc3nc(C4CCC4)cs3)c2)c1-c1nn[nH]n1
InChIInChI=1S/C25H20N6O3S/c1-14-8-10-18(25(33)34)22(21(14)23-28-30-31-29-23)24(32)26-17-7-2-4-15(12-17)9-11-20-27-19(13-35-20)16-5-3-6-16/h2,4,7-8,10,12-13,16H,3,5-6H2,1H3,(H,26,32)(H,33,34)(H,28,29,30,31)
InChIKeyFCHACMPMSYPNAR-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.25
Rot. Bonds5

About 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid

2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid (PubChem CID 139773908) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
PubChem CID139773908
Molecular FormulaC25H20N6O3S
Molecular Weight484.54 g/mol
Exact Mass484.13
IUPAC Name2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2cccc(C#Cc3nc(C4CCC4)cs3)c2)c1-c1nn[nH]n1
InChIInChI=1S/C25H20N6O3S/c1-14-8-10-18(25(33)34)22(21(14)23-28-30-31-29-23)24(32)26-17-7-2-4-15(12-17)9-11-20-27-19(13-35-20)16-5-3-6-16/h2,4,7-8,10,12-13,16H,3,5-6H2,1H3,(H,26,32)(H,33,34)(H,28,29,30,31)
InChIKeyFCHACMPMSYPNAR-UHFFFAOYSA-N
XLogP4.25
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid 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

5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
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-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
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773820
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
CID 139773533
4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
CID 139773999
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
5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 139773648

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid?
The IUPAC name of 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid (CID 139773908) is 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid.
What is the SMILES notation for 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid?
The canonical SMILES for 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid is Cc1ccc(C(=O)O)c(C(=O)Nc2cccc(C#Cc3nc(C4CCC4)cs3)c2)c1-c1nn[nH]n1.
What is the InChIKey of 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid?
The InChIKey is FCHACMPMSYPNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S/c1-14-8-10-18(25(33)34)22(21(14)23-28-30-31-29-23)24(32)26-17-7-2-4-15(12-17)9-11-20-27-19(13-35-20)16-5-3-6-16/h2,4,7-8,10,12-13,16H,3,5-6H2,1H3,(H,26,32)(H,33,34)(H,28,29,30,31).
What are the key properties of 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid?
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid has a molecular weight of 484.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid is sourced from PubChem (CID 139773908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).