3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile

C27H31N7S — CID 50829792

IUPAC3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccccc1-c1nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn2c1NC(C)(C)C
InChIInChI=1S/C27H31N7S/c1-19-8-5-6-11-22(19)23-24(30-27(2,3)4)34-25(29-23)35-26(31-34)33-14-12-32(13-15-33)18-21-10-7-9-20(16-21)17-28/h5-11,16,30H,12-15,18H2,1-4H3
InChIKeyKCEMWJNMCPZCKS-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.17
Rot. Bonds5

About 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile

3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 50829792) has the molecular formula C27H31N7S and a molecular weight of 485.66 g/mol. Its IUPAC name is 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile
PubChem CID50829792
Molecular FormulaC27H31N7S
Molecular Weight485.66 g/mol
Exact Mass485.24
IUPAC Name3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccccc1-c1nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn2c1NC(C)(C)C
InChIInChI=1S/C27H31N7S/c1-19-8-5-6-11-22(19)23-24(30-27(2,3)4)34-25(29-23)35-26(31-34)33-14-12-32(13-15-33)18-21-10-7-9-20(16-21)17-28/h5-11,16,30H,12-15,18H2,1-4H3
InChIKeyKCEMWJNMCPZCKS-UHFFFAOYSA-N
XLogP5.17
TPSA72.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile (CID 50829792) is 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile is Cc1ccccc1-c1nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn2c1NC(C)(C)C.
What is the InChIKey of 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is KCEMWJNMCPZCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7S/c1-19-8-5-6-11-22(19)23-24(30-27(2,3)4)34-25(29-23)35-26(31-34)33-14-12-32(13-15-33)18-21-10-7-9-20(16-21)17-28/h5-11,16,30H,12-15,18H2,1-4H3.
What are the key properties of 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 485.66 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 50829792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).