1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine

C23H29ClN6O — CID 1499515

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
SMILESCOc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H29ClN6O/c1-23(2,3)30-22(25-26-27-30)21(17-7-5-10-20(15-17)31-4)29-13-11-28(12-14-29)19-9-6-8-18(24)16-19/h5-10,15-16,21H,11-14H2,1-4H3/t21-/m1/s1
InChIKeyBGGWENPPFYUHOM-OAQYLSRUSA-N
MW440.98 g/mol
LogP4.00
Rot. Bonds5

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine

1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine (PubChem CID 1499515) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
PubChem CID1499515
Molecular FormulaC23H29ClN6O
Molecular Weight440.98 g/mol
Exact Mass440.21
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
SMILESCOc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H29ClN6O/c1-23(2,3)30-22(25-26-27-30)21(17-7-5-10-20(15-17)31-4)29-13-11-28(12-14-29)19-9-6-8-18(24)16-19/h5-10,15-16,21H,11-14H2,1-4H3/t21-/m1/s1
InChIKeyBGGWENPPFYUHOM-OAQYLSRUSA-N
XLogP4.00
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 3842641
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-phenylpiperidine
CID 56697933
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
CID 1444486
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
1-(3-chlorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 51684897
1-(3-methoxyphenyl)-4-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine
CID 3209061
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 1444196
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine (CID 1499515) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine is COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
The InChIKey is BGGWENPPFYUHOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-23(2,3)30-22(25-26-27-30)21(17-7-5-10-20(15-17)31-4)29-13-11-28(12-14-29)19-9-6-8-18(24)16-19/h5-10,15-16,21H,11-14H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine has a molecular weight of 440.98 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine is sourced from PubChem (CID 1499515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).