1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C22H25N5OS — CID 2616037

IUPAC1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N5OS/c1-17-7-9-20(10-8-17)27-22(23-24-25-27)29-16-21(28)26-13-11-19(12-14-26)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
InChIKeyVMUGWKLBUIHXEC-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.54
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2616037) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2616037
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N5OS/c1-17-7-9-20(10-8-17)27-22(23-24-25-27)29-16-21(28)26-13-11-19(12-14-26)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
InChIKeyVMUGWKLBUIHXEC-UHFFFAOYSA-N
XLogP3.54
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 9407681
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8684591
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 9407673
1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996371
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2616037) is 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is VMUGWKLBUIHXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-17-7-9-20(10-8-17)27-22(23-24-25-27)29-16-21(28)26-13-11-19(12-14-26)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 407.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2616037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).