N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

C25H27N5OS — CID 20906884

IUPACN-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cc(C)cc(C)c5)CC4)sc3n2)cc1
InChIInChI=1S/C25H27N5OS/c1-16-4-6-19(7-5-16)22-15-30-24(27-22)32-25(28-30)29-10-8-20(9-11-29)23(31)26-21-13-17(2)12-18(3)14-21/h4-7,12-15,20H,8-11H2,1-3H3,(H,26,31)
InChIKeyKRLOSMUTDPUSLE-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.24
Rot. Bonds4

About N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 20906884) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID20906884
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC NameN-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cc(C)cc(C)c5)CC4)sc3n2)cc1
InChIInChI=1S/C25H27N5OS/c1-16-4-6-19(7-5-16)22-15-30-24(27-22)32-25(28-30)29-10-8-20(9-11-29)23(31)26-21-13-17(2)12-18(3)14-21/h4-7,12-15,20H,8-11H2,1-3H3,(H,26,31)
InChIKeyKRLOSMUTDPUSLE-UHFFFAOYSA-N
XLogP5.24
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide (CID 20906884) is N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cc(C)cc(C)c5)CC4)sc3n2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is KRLOSMUTDPUSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-16-4-6-19(7-5-16)22-15-30-24(27-22)32-25(28-30)29-10-8-20(9-11-29)23(31)26-21-13-17(2)12-18(3)14-21/h4-7,12-15,20H,8-11H2,1-3H3,(H,26,31).
What are the key properties of N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20906884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).