4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide

C22H25BrN6O — CID 1443847

IUPAC4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H25BrN6O/c1-16-2-4-17(5-3-16)14-29-21(25-26-27-29)15-28-12-10-20(11-13-28)24-22(30)18-6-8-19(23)9-7-18/h2-9,20H,10-15H2,1H3,(H,24,30)
InChIKeyHOSSPVXXYXUPFG-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.19
Rot. Bonds6

About 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide

4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 1443847) has the molecular formula C22H25BrN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
PubChem CID1443847
Molecular FormulaC22H25BrN6O
Molecular Weight469.39 g/mol
Exact Mass468.13
IUPAC Name4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H25BrN6O/c1-16-2-4-17(5-3-16)14-29-21(25-26-27-29)15-28-12-10-20(11-13-28)24-22(30)18-6-8-19(23)9-7-18/h2-9,20H,10-15H2,1H3,(H,24,30)
InChIKeyHOSSPVXXYXUPFG-UHFFFAOYSA-N
XLogP3.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Bromo-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzamide
CID 6499836
N-[1-(1-Cyclopentyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-methyl-benzamide
CID 1445102
2-Methyl-N-[1-(1-phenethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-benzamide
CID 646162
N-[1-(1-Benzyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-methyl-benzamide
CID 651332
N-[1-[(1-tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 1445087
2-Fluoro-N-[1-(1-phenethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-benzamide
CID 645546
N-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-2-methyl-benzamide
CID 650695
4-Bromo-N-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-benzamide
CID 655627
4-Bromo-N-{1-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-benzamide
CID 1443840
N-{1-[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-2-methyl-benzamide
CID 1445095
2-Fluoro-N-{1-[1-(4-methyl-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-benzamide
CID 1445119
N-[[1-(2-methylpropyl)tetrazol-5-yl]methyl]-4-phenylbenzamide
CID 44448539

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide (CID 1443847) is 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide is Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
The InChIKey is HOSSPVXXYXUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O/c1-16-2-4-17(5-3-16)14-29-21(25-26-27-29)15-28-12-10-20(11-13-28)24-22(30)18-6-8-19(23)9-7-18/h2-9,20H,10-15H2,1H3,(H,24,30).
What are the key properties of 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 469.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 1443847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).