N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C23H35N7S — CID 50825895

IUPACN-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCCN(CC)c1ccc(-c2nc3sc(N4CCN(C)CC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C23H35N7S/c1-7-28(8-2)18-11-9-17(10-12-18)19-20(25-23(3,4)5)30-21(24-19)31-22(26-30)29-15-13-27(6)14-16-29/h9-12,25H,7-8,13-16H2,1-6H3
InChIKeyNDBSJYRVVBOPLD-UHFFFAOYSA-N
MW441.65 g/mol
LogP4.27
Rot. Bonds6

About N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50825895) has the molecular formula C23H35N7S and a molecular weight of 441.65 g/mol. Its IUPAC name is N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50825895
Molecular FormulaC23H35N7S
Molecular Weight441.65 g/mol
Exact Mass441.27
IUPAC NameN-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCCN(CC)c1ccc(-c2nc3sc(N4CCN(C)CC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C23H35N7S/c1-7-28(8-2)18-11-9-17(10-12-18)19-20(25-23(3,4)5)30-21(24-19)31-22(26-30)29-15-13-27(6)14-16-29/h9-12,25H,7-8,13-16H2,1-6H3
InChIKeyNDBSJYRVVBOPLD-UHFFFAOYSA-N
XLogP4.27
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50825895) is N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is CCN(CC)c1ccc(-c2nc3sc(N4CCN(C)CC4)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is NDBSJYRVVBOPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7S/c1-7-28(8-2)18-11-9-17(10-12-18)19-20(25-23(3,4)5)30-21(24-19)31-22(26-30)29-15-13-27(6)14-16-29/h9-12,25H,7-8,13-16H2,1-6H3.
What are the key properties of N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 441.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50825895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).