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

C22H30N6OS — CID 1447732

IUPAC1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCOc1cccc(N2CCN([C@@H](CC(C)C)c3nnnn3Cc3cccs3)CC2)c1
InChIInChI=1S/C22H30N6OS/c1-17(2)14-21(22-23-24-25-28(22)16-20-8-5-13-30-20)27-11-9-26(10-12-27)18-6-4-7-19(15-18)29-3/h4-8,13,15,17,21H,9-12,14,16H2,1-3H3/t21-/m0/s1
InChIKeyQYDOJACUAJJCCT-NRFANRHFSA-N
MW426.59 g/mol
LogP3.70
Rot. Bonds8

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

1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 1447732) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID1447732
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCOc1cccc(N2CCN([C@@H](CC(C)C)c3nnnn3Cc3cccs3)CC2)c1
InChIInChI=1S/C22H30N6OS/c1-17(2)14-21(22-23-24-25-28(22)16-20-8-5-13-30-20)27-11-9-26(10-12-27)18-6-4-7-19(15-18)29-3/h4-8,13,15,17,21H,9-12,14,16H2,1-3H3/t21-/m0/s1
InChIKeyQYDOJACUAJJCCT-NRFANRHFSA-N
XLogP3.70
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
CID 1447737
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
CID 7098187
1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1447723
1-cyclohexyl-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210251
1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447806
1-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210263
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 51685172
1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389571
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-(2,3-dimethylphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 43812373

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (CID 1447732) is 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is COc1cccc(N2CCN([C@@H](CC(C)C)c3nnnn3Cc3cccs3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is QYDOJACUAJJCCT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-17(2)14-21(22-23-24-25-28(22)16-20-8-5-13-30-20)27-11-9-26(10-12-27)18-6-4-7-19(15-18)29-3/h4-8,13,15,17,21H,9-12,14,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 426.59 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 1447732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).