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

C21H28N6OS — CID 647108

IUPAC1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCCCC(c1nnnn1Cc1cccs1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H28N6OS/c1-3-5-20(21-22-23-24-27(21)16-19-6-4-15-29-19)26-13-11-25(12-14-26)17-7-9-18(28-2)10-8-17/h4,6-10,15,20H,3,5,11-14,16H2,1-2H3
InChIKeySTWVACAKWMMBGP-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.45
Rot. Bonds8

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

1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 647108) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID647108
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCCCC(c1nnnn1Cc1cccs1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H28N6OS/c1-3-5-20(21-22-23-24-27(21)16-19-6-4-15-29-19)26-13-11-25(12-14-26)17-7-9-18(28-2)10-8-17/h4,6-10,15,20H,3,5,11-14,16H2,1-2H3
InChIKeySTWVACAKWMMBGP-UHFFFAOYSA-N
XLogP3.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-4-(4-methoxy-phenyl)-piperazine
CID 646150
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-(5-thiophen-2-yl-tetrazol-2-yl)-ethanone
CID 646380
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 649016
1-[(1-Cyclohexyltetrazol-5-yl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1442952
1-[1-(1-Cyclopentyltetrazol-5-yl)-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
CID 3208691
1-(2-Fluoro-phenyl)-4-[(4-methoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 649190
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-thiomorpholine
CID 651340
1-[(3,4-Dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine
CID 655875
1-[(1-Cyclopentyl-5-tetrazolyl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
CID 655956
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-(4-nitro-phenyl)-piperazine
CID 3193458
4-{4-[(1-Phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazin-1-yl}-phenol
CID 6603456
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360337

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (CID 647108) is 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is CCCC(c1nnnn1Cc1cccs1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is STWVACAKWMMBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-3-5-20(21-22-23-24-27(21)16-19-6-4-15-29-19)26-13-11-25(12-14-26)17-7-9-18(28-2)10-8-17/h4,6-10,15,20H,3,5,11-14,16H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 412.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 647108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).