4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C22H22N6OS2 — CID 60564136

IUPAC4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccc(-n2nnnc2SCc2csc(-c3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C22H22N6OS2/c1-2-3-4-15-5-11-19(12-6-15)28-22(25-26-27-28)31-14-18-13-30-21(24-18)17-9-7-16(8-10-17)20(23)29/h5-13H,2-4,14H2,1H3,(H2,23,29)
InChIKeyLTRQPLWXFQACGC-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.52
Rot. Bonds9

About 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 60564136) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID60564136
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC Name4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccc(-n2nnnc2SCc2csc(-c3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C22H22N6OS2/c1-2-3-4-15-5-11-19(12-6-15)28-22(25-26-27-28)31-14-18-13-30-21(24-18)17-9-7-16(8-10-17)20(23)29/h5-13H,2-4,14H2,1H3,(H2,23,29)
InChIKeyLTRQPLWXFQACGC-UHFFFAOYSA-N
XLogP4.52
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-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

4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564824
4-[5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenol
CID 7474236
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 9330004
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
N-[3-[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572672
4-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]benzamide
CID 47364833
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
1-(4-butylphenyl)-5-[(1-propyltetrazol-5-yl)methylsulfanyl]tetrazole
CID 78812765
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
2-(4-ethylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 8565023
4-[4-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60563932
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8684313

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 60564136) is 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is CCCCc1ccc(-n2nnnc2SCc2csc(-c3ccc(C(N)=O)cc3)n2)cc1.
What is the InChIKey of 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is LTRQPLWXFQACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-2-3-4-15-5-11-19(12-6-15)28-22(25-26-27-28)31-14-18-13-30-21(24-18)17-9-7-16(8-10-17)20(23)29/h5-13H,2-4,14H2,1H3,(H2,23,29).
What are the key properties of 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 450.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60564136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).