N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide

C24H35N7OS — CID 50825382

IUPACN-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCc1cccc(-c2nc3sc(N4CCN(C(=O)NC(C)(C)C)CC4)nn3c2NC(C)(C)C)c1
InChIInChI=1S/C24H35N7OS/c1-16-9-8-10-17(15-16)18-19(26-23(2,3)4)31-21(25-18)33-22(28-31)30-13-11-29(12-14-30)20(32)27-24(5,6)7/h8-10,15,26H,11-14H2,1-7H3,(H,27,32)
InChIKeyUHSHBCANXAHODF-UHFFFAOYSA-N
MW469.66 g/mol
LogP4.61
Rot. Bonds3

About N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide

N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 50825382) has the molecular formula C24H35N7OS and a molecular weight of 469.66 g/mol. Its IUPAC name is N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID50825382
Molecular FormulaC24H35N7OS
Molecular Weight469.66 g/mol
Exact Mass469.26
IUPAC NameN-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCc1cccc(-c2nc3sc(N4CCN(C(=O)NC(C)(C)C)CC4)nn3c2NC(C)(C)C)c1
InChIInChI=1S/C24H35N7OS/c1-16-9-8-10-17(15-16)18-19(26-23(2,3)4)31-21(25-18)33-22(28-31)30-13-11-29(12-14-30)20(32)27-24(5,6)7/h8-10,15,26H,11-14H2,1-7H3,(H,27,32)
InChIKeyUHSHBCANXAHODF-UHFFFAOYSA-N
XLogP4.61
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide (CID 50825382) is N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide is Cc1cccc(-c2nc3sc(N4CCN(C(=O)NC(C)(C)C)CC4)nn3c2NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is UHSHBCANXAHODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7OS/c1-16-9-8-10-17(15-16)18-19(26-23(2,3)4)31-21(25-18)33-22(28-31)30-13-11-29(12-14-30)20(32)27-24(5,6)7/h8-10,15,26H,11-14H2,1-7H3,(H,27,32).
What are the key properties of N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide?
N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 469.66 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 50825382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).