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

C23H32N6OS — CID 650185

IUPAC1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCOc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C23H32N6OS/c1-18(2)15-21(23-24-25-26-29(23)17-20-8-6-14-31-20)28-12-10-27(11-13-28)16-19-7-4-5-9-22(19)30-3/h4-9,14,18,21H,10-13,15-17H2,1-3H3
InChIKeyHWJWGPVXFJWHEX-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.70
Rot. Bonds9

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

1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 650185) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID650185
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCOc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C23H32N6OS/c1-18(2)15-21(23-24-25-26-29(23)17-20-8-6-14-31-20)28-12-10-27(11-13-28)16-19-7-4-5-9-22(19)30-3/h4-9,14,18,21H,10-13,15-17H2,1-3H3
InChIKeyHWJWGPVXFJWHEX-UHFFFAOYSA-N
XLogP3.70
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 649016
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-morpholine
CID 651994
1-(2-Methoxy-benzyl)-4-[3-methyl-1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 6603071
1-Pyrrol1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-3-methyl-butylmorpho-4-(2-methoxy-benzyl)-piperazine
CID 3209814
1-[(2,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperidine-4-carboxylic acid amide
CID 646962
4-{(2-Methoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-thiomorpholine
CID 651210
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-thiomorpholine
CID 651340
4-[[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-(2-methoxy-phenyl)-methyl]-thiomorpholine
CID 656075
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-azepane
CID 3193608
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 9549382
1-[1-(1-Tert-butyltetrazol-5-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 16192813
8-(4-propan-2-yloxyphenyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
CID 118169568

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (CID 650185) is 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is COc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2cccs2)CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is HWJWGPVXFJWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-18(2)15-21(23-24-25-26-29(23)17-20-8-6-14-31-20)28-12-10-27(11-13-28)16-19-7-4-5-9-22(19)30-3/h4-9,14,18,21H,10-13,15-17H2,1-3H3.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 440.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 650185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).