[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate

C22H26N6O2S — CID 11282065

IUPAC[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1cccnc1Cc1ccc(OC(=O)N2CCC(CSc3nnnn3C)CC2)cc1
InChIInChI=1S/C22H26N6O2S/c1-16-4-3-11-23-20(16)14-17-5-7-19(8-6-17)30-22(29)28-12-9-18(10-13-28)15-31-21-24-25-26-27(21)2/h3-8,11,18H,9-10,12-15H2,1-2H3
InChIKeyOEIXXZAQVLJAHE-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.51
Rot. Bonds6

About [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate

[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 11282065) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID11282065
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1cccnc1Cc1ccc(OC(=O)N2CCC(CSc3nnnn3C)CC2)cc1
InChIInChI=1S/C22H26N6O2S/c1-16-4-3-11-23-20(16)14-17-5-7-19(8-6-17)30-22(29)28-12-9-18(10-13-28)15-31-21-24-25-26-27(21)2/h3-8,11,18H,9-10,12-15H2,1-2H3
InChIKeyOEIXXZAQVLJAHE-UHFFFAOYSA-N
XLogP3.51
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90494845
2-[5-[1-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]acetic acid;[4-(pyridin-2-ylmethyl)phenyl] 4-(pyrazol-1-yloxymethyl)piperidine-1-carboxylate
CID 161107646
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid
CID 159286577
[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11396480
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57456170
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
(3R)-N-[(3-methyl-2-pyridinyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 95934138
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90492612
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrimidin-2-yloxycyclohexyl)acetamide
CID 90633186
N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800888
4-[5-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]benzoic acid
CID 11786598
2-(1-methyltetrazol-5-yl)sulfanyl-N-pyrimidin-2-ylacetamide
CID 1301816

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 11282065) is [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate is Cc1cccnc1Cc1ccc(OC(=O)N2CCC(CSc3nnnn3C)CC2)cc1.
What is the InChIKey of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is OEIXXZAQVLJAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-16-4-3-11-23-20(16)14-17-5-7-19(8-6-17)30-22(29)28-12-9-18(10-13-28)15-31-21-24-25-26-27(21)2/h3-8,11,18H,9-10,12-15H2,1-2H3.
What are the key properties of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 438.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11282065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).