2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole

C21H22N6O3S — CID 55988052

IUPAC2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22N6O3S/c1-31(28,29)17-8-6-16(7-9-17)27-20(23-24-25-27)14-26-12-10-15(11-13-26)21-22-18-4-2-3-5-19(18)30-21/h2-9,15H,10-14H2,1H3
InChIKeyATIKSLSVZWJLPO-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.59
Rot. Bonds5

About 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole

2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 55988052) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID55988052
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22N6O3S/c1-31(28,29)17-8-6-16(7-9-17)27-20(23-24-25-27)14-26-12-10-15(11-13-26)21-22-18-4-2-3-5-19(18)30-21/h2-9,15H,10-14H2,1H3
InChIKeyATIKSLSVZWJLPO-UHFFFAOYSA-N
XLogP2.59
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55988977
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761195
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
CID 20983588
2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55410754
1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55988851
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-1-methylpyrazole-4-sulfonamide
CID 119042108
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9205096
2-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 17462415
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole (CID 55988052) is 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(-n2nnnc2CN2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is ATIKSLSVZWJLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-31(28,29)17-8-6-16(7-9-17)27-20(23-24-25-27)14-26-12-10-15(11-13-26)21-22-18-4-2-3-5-19(18)30-21/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole?
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 438.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 55988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).