1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine

C21H28N6OS — CID 3193621

IUPAC1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2cccs2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H28N6OS/c1-21(2,3)27-20(22-23-24-27)19(18-10-7-15-29-18)26-13-11-25(12-14-26)16-8-5-6-9-17(16)28-4/h5-10,15,19H,11-14H2,1-4H3
InChIKeyRELPIFSFXQOPMM-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.41
Rot. Bonds5

About 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 3193621) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
PubChem CID3193621
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2cccs2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H28N6OS/c1-21(2,3)27-20(22-23-24-27)19(18-10-7-15-29-18)26-13-11-25(12-14-26)16-8-5-6-9-17(16)28-4/h5-10,15,19H,11-14H2,1-4H3
InChIKeyRELPIFSFXQOPMM-UHFFFAOYSA-N
XLogP3.41
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1444056
1-[(R)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-methylpiperazine
CID 1489640
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1443747
1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 28626221
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 6603093
1-[(2,3-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 3209185
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1444122
3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187416
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953
1-(2-methoxyphenyl)-4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210274
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074174

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine (CID 3193621) is 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(C(c2cccs2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is RELPIFSFXQOPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-21(2,3)27-20(22-23-24-27)19(18-10-7-15-29-18)26-13-11-25(12-14-26)16-8-5-6-9-17(16)28-4/h5-10,15,19H,11-14H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 412.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 3193621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).