methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate

C26H23N5O3S — CID 139773966

IUPACmethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1cc(C#Cc2nc(C3CCC3)cs2)cc(-c2nnn(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C26H23N5O3S/c1-33-22-9-6-17(7-10-22)15-31-29-25(28-30-31)20-12-18(13-21(14-20)26(32)34-2)8-11-24-27-23(16-35-24)19-4-3-5-19/h6-7,9-10,12-14,16,19H,3-5,15H2,1-2H3
InChIKeyRSUUDRNINNJCQZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.31
Rot. Bonds6

About methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate

methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate (PubChem CID 139773966) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
PubChem CID139773966
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Namemethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1cc(C#Cc2nc(C3CCC3)cs2)cc(-c2nnn(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C26H23N5O3S/c1-33-22-9-6-17(7-10-22)15-31-29-25(28-30-31)20-12-18(13-21(14-20)26(32)34-2)8-11-24-27-23(16-35-24)19-4-3-5-19/h6-7,9-10,12-14,16,19H,3-5,15H2,1-2H3
InChIKeyRSUUDRNINNJCQZ-UHFFFAOYSA-N
XLogP4.31
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole
CID 139773678
2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
CID 139773726
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine
CID 139774002
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate
CID 139773746
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
CID 139773591
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole
CID 139773609
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid
CID 139773556
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate (CID 139773966) is methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate is COC(=O)c1cc(C#Cc2nc(C3CCC3)cs2)cc(-c2nnn(Cc3ccc(OC)cc3)n2)c1.
What is the InChIKey of methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is RSUUDRNINNJCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-33-22-9-6-17(7-10-22)15-31-29-25(28-30-31)20-12-18(13-21(14-20)26(32)34-2)8-11-24-27-23(16-35-24)19-4-3-5-19/h6-7,9-10,12-14,16,19H,3-5,15H2,1-2H3.
What are the key properties of methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 485.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 139773966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).