3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile

C26H33N7 — CID 1437279

IUPAC3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C26H33N7/c1-6-26(4,5)33-25(28-29-30-33)24(22-9-7-8-21(17-22)18-27)32-14-12-31(13-15-32)23-16-19(2)10-11-20(23)3/h7-11,16-17,24H,6,12-15H2,1-5H3/t24-/m1/s1
InChIKeySNHUPQITEQPEFG-XMMPIXPASA-N
MW443.60 g/mol
LogP4.22
Rot. Bonds6

About 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile

3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile (PubChem CID 1437279) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
PubChem CID1437279
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C26H33N7/c1-6-26(4,5)33-25(28-29-30-33)24(22-9-7-8-21(17-22)18-27)32-14-12-31(13-15-32)23-16-19(2)10-11-20(23)3/h7-11,16-17,24H,6,12-15H2,1-5H3/t24-/m1/s1
InChIKeySNHUPQITEQPEFG-XMMPIXPASA-N
XLogP4.22
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159932
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1444151
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201827
1-[1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2,5-dimethylphenyl)piperazine
CID 3208878
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443772
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437297
4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437299
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443349
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074444

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile (CID 1437279) is 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile is CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
The InChIKey is SNHUPQITEQPEFG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N7/c1-6-26(4,5)33-25(28-29-30-33)24(22-9-7-8-21(17-22)18-27)32-14-12-31(13-15-32)23-16-19(2)10-11-20(23)3/h7-11,16-17,24H,6,12-15H2,1-5H3/t24-/m1/s1.
What are the key properties of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile has a molecular weight of 443.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 1437279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).