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

C24H20N6O2S2 — CID 139773731

IUPACN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
SMILESCS(=O)c1cc(-c2nn[nH]n2)ccc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C24H20N6O2S2/c1-34(32)21-13-17(23-27-29-30-28-23)9-10-19(21)24(31)25-18-7-2-4-15(12-18)8-11-22-26-20(14-33-22)16-5-3-6-16/h2,4,7,9-10,12-14,16H,3,5-6H2,1H3,(H,25,31)(H,27,28,29,30)
InChIKeyCEGCBBARDIEMFX-UHFFFAOYSA-N
MW488.60 g/mol
LogP3.98
Rot. Bonds5

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

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 139773731) has the molecular formula C24H20N6O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
PubChem CID139773731
Molecular FormulaC24H20N6O2S2
Molecular Weight488.60 g/mol
Exact Mass488.11
IUPAC NameN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
SMILESCS(=O)c1cc(-c2nn[nH]n2)ccc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C24H20N6O2S2/c1-34(32)21-13-17(23-27-29-30-28-23)9-10-19(21)24(31)25-18-7-2-4-15(12-18)8-11-22-26-20(14-33-22)16-5-3-6-16/h2,4,7,9-10,12-14,16H,3,5-6H2,1H3,(H,25,31)(H,27,28,29,30)
InChIKeyCEGCBBARDIEMFX-UHFFFAOYSA-N
XLogP3.98
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.98
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
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
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-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide (CID 139773731) is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-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-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide is CS(=O)c1cc(-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-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CEGCBBARDIEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S2/c1-34(32)21-13-17(23-27-29-30-28-23)9-10-19(21)24(31)25-18-7-2-4-15(12-18)8-11-22-26-20(14-33-22)16-5-3-6-16/h2,4,7,9-10,12-14,16H,3,5-6H2,1H3,(H,25,31)(H,27,28,29,30).
What are the key properties of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 488.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 139773731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).