1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine

C30H30N10S2 — CID 98111414

IUPAC1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C(c3ccccc3)c3nnnn3Cc3cccs3)CC2)cc1
InChIInChI=1S/C30H30N10S2/c1-3-9-23(10-4-1)27(29-31-33-35-39(29)21-25-13-7-19-41-25)37-15-17-38(18-16-37)28(24-11-5-2-6-12-24)30-32-34-36-40(30)22-26-14-8-20-42-26/h1-14,19-20,27-28H,15-18,21-22H2
InChIKeyLSTBZZIIMOOSLW-UHFFFAOYSA-N
MW594.77 g/mol
LogP4.38
Rot. Bonds10

About 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine

1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 98111414) has the molecular formula C30H30N10S2 and a molecular weight of 594.77 g/mol. Its IUPAC name is 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID98111414
Molecular FormulaC30H30N10S2
Molecular Weight594.77 g/mol
Exact Mass594.21
IUPAC Name1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C(c3ccccc3)c3nnnn3Cc3cccs3)CC2)cc1
InChIInChI=1S/C30H30N10S2/c1-3-9-23(10-4-1)27(29-31-33-35-39(29)21-25-13-7-19-41-25)37-15-17-38(18-16-37)28(24-11-5-2-6-12-24)30-32-34-36-40(30)22-26-14-8-20-42-26/h1-14,19-20,27-28H,15-18,21-22H2
InChIKeyLSTBZZIIMOOSLW-UHFFFAOYSA-N
XLogP4.38
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(2-fluorophenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447798
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-(2-methoxyphenyl)-4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210274
1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447806
1-benzyl-4-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448470
1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668525
1-(2-fluorophenyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210282
1-[(S)-(4-chlorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-cyclohexylpiperazine
CID 1448484
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
2-[5-[morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 119069503

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (CID 98111414) is 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is c1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C(c3ccccc3)c3nnnn3Cc3cccs3)CC2)cc1.
What is the InChIKey of 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is LSTBZZIIMOOSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10S2/c1-3-9-23(10-4-1)27(29-31-33-35-39(29)21-25-13-7-19-41-25)37-15-17-38(18-16-37)28(24-11-5-2-6-12-24)30-32-34-36-40(30)22-26-14-8-20-42-26/h1-14,19-20,27-28H,15-18,21-22H2.
What are the key properties of 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 594.77 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 98111414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).