1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine

C20H25N5OS — CID 3193575

IUPAC1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)N2CCCC(C)C2)cc1
InChIInChI=1S/C20H25N5OS/c1-15-5-3-11-24(13-15)19(18-6-4-12-27-18)20-21-22-23-25(20)14-16-7-9-17(26-2)10-8-16/h4,6-10,12,15,19H,3,5,11,13-14H2,1-2H3
InChIKeyCBHBBKLIELWRQS-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.61
Rot. Bonds6

About 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine

1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine (PubChem CID 3193575) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine
PubChem CID3193575
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)N2CCCC(C)C2)cc1
InChIInChI=1S/C20H25N5OS/c1-15-5-3-11-24(13-15)19(18-6-4-12-27-18)20-21-22-23-25(20)14-16-7-9-17(26-2)10-8-16/h4,6-10,12,15,19H,3,5,11,13-14H2,1-2H3
InChIKeyCBHBBKLIELWRQS-UHFFFAOYSA-N
XLogP3.61
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine (CID 3193575) is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine is COc1ccc(Cn2nnnc2C(c2cccs2)N2CCCC(C)C2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine?
The InChIKey is CBHBBKLIELWRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-15-5-3-11-24(13-15)19(18-6-4-12-27-18)20-21-22-23-25(20)14-16-7-9-17(26-2)10-8-16/h4,6-10,12,15,19H,3,5,11,13-14H2,1-2H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine?
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine has a molecular weight of 383.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-3-methylpiperidine is sourced from PubChem (CID 3193575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).