1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine

C22H27ClN6 — CID 1444196

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27ClN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyYSZWYJHSFSHPMK-FQEVSTJZSA-N
MW410.95 g/mol
LogP3.99
Rot. Bonds4

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine

1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine (PubChem CID 1444196) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
PubChem CID1444196
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27ClN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyYSZWYJHSFSHPMK-FQEVSTJZSA-N
XLogP3.99
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-ethylpiperazine
CID 3209015
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 7384196
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
1-[(S)-(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1447390
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074359
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
CID 1444157
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
1-[(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 3842641

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine (CID 1444196) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine is CC(C)(C)n1nnnc1[C@H](c1ccccc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine?
The InChIKey is YSZWYJHSFSHPMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20H,13-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine has a molecular weight of 410.95 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 1444196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).