1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine

C22H33ClN6O — CID 7098056

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine
SMILESCCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H33ClN6O/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3/t19-,20-/m0/s1
InChIKeyOGUBPMJTJBZRDL-PMACEKPBSA-N
MW433.00 g/mol
LogP3.87
Rot. Bonds8

About 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine (PubChem CID 7098056) has the molecular formula C22H33ClN6O and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine
PubChem CID7098056
Molecular FormulaC22H33ClN6O
Molecular Weight433.00 g/mol
Exact Mass432.24
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine
SMILESCCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H33ClN6O/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3/t19-,20-/m0/s1
InChIKeyOGUBPMJTJBZRDL-PMACEKPBSA-N
XLogP3.87
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7098061
1-cyclohexyl-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine
CID 5011336
1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7098203
1-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine
CID 7391891
1-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine
CID 7391889
1-(4-fluorophenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 7388814
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158407
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388779
1-(2,3-dimethylphenyl)-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 7388935
1-(4-fluorophenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 23913682
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447634

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine (CID 7098056) is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine is CCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine?
The InChIKey is OGUBPMJTJBZRDL-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33ClN6O/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine has a molecular weight of 433.00 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine is sourced from PubChem (CID 7098056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).