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

C27H32N6S — CID 28626221

IUPAC1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESCC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H32N6S/c1-27(2,3)33-26(28-29-30-33)25(23-15-10-20-34-23)32-18-16-31(17-19-32)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-15,20,24-25H,16-19H2,1-3H3/t25-/m0/s1
InChIKeySXLIMEMTJFMVKW-VWLOTQADSA-N
MW472.66 g/mol
LogP4.99
Rot. Bonds6

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

1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (PubChem CID 28626221) has the molecular formula C27H32N6S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
PubChem CID28626221
Molecular FormulaC27H32N6S
Molecular Weight472.66 g/mol
Exact Mass472.24
IUPAC Name1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESCC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H32N6S/c1-27(2,3)33-26(28-29-30-33)25(23-15-10-20-34-23)32-18-16-31(17-19-32)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-15,20,24-25H,16-19H2,1-3H3/t25-/m0/s1
InChIKeySXLIMEMTJFMVKW-VWLOTQADSA-N
XLogP4.99
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-methylpiperazine
CID 1489640
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 6603093
4-benzyl-1-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidine
CID 1431022
1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
CID 3193621
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 6603424
4-[2-[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]ethyl]morpholine
CID 53300936
4-benzyl-1-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidine
CID 1431025
1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
CID 3201741
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
CID 1444157
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3193383

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (CID 28626221) is 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is CC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is SXLIMEMTJFMVKW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N6S/c1-27(2,3)33-26(28-29-30-33)25(23-15-10-20-34-23)32-18-16-31(17-19-32)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-15,20,24-25H,16-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 472.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 28626221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).