N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C27H32N6OS — CID 20972465

About N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 20972465) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

• Compound Name: N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
• PubChem CID: 20972465
• Molecular Formula: C27H32N6OS
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.24
• IUPAC Name: N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
• SMILES: CN1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(OCc5ccccc5)cc4)nc3s2)CC1
• InChI: InChI=1S/C27H32N6OS/c1-31-15-17-32(18-16-31)27-30-33-25(28-22-9-5-6-10-22)24(29-26(33)35-27)21-11-13-23(14-12-21)34-19-20-7-3-2-4-8-20/h2-4,7-8,11-14,22,28H,5-6,9-10,15-19H2,1H3
• InChIKey: QEMITQZQFOOSEB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 57.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?

The IUPAC name of N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 20972465) is N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

What is the SMILES notation for N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?

The canonical SMILES for N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is CN1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(OCc5ccccc5)cc4)nc3s2)CC1.

What is the InChIKey of N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?

The InChIKey is QEMITQZQFOOSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-31-15-17-32(18-16-31)27-30-33-25(28-22-9-5-6-10-22)24(29-26(33)35-27)21-11-13-23(14-12-21)34-19-20-7-3-2-4-8-20/h2-4,7-8,11-14,22,28H,5-6,9-10,15-19H2,1H3.

What are the key properties of N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?

N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 488.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 20972465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).