1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide

C21H26N6OS — CID 46335747

About 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide (PubChem CID 46335747) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide
• PubChem CID: 46335747
• Molecular Formula: C21H26N6OS
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.19
• IUPAC Name: 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide
• SMILES: CCN1CCN(c2nnc(-n3cccc3C(=O)NCc3ccc(C)cc3)s2)CC1
• InChI: InChI=1S/C21H26N6OS/c1-3-25-11-13-26(14-12-25)20-23-24-21(29-20)27-10-4-5-18(27)19(28)22-15-17-8-6-16(2)7-9-17/h4-10H,3,11-15H2,1-2H3,(H,22,28)
• InChIKey: IIGRWHDVVZYBDF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide (CID 46335747) is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide is CCN1CCN(c2nnc(-n3cccc3C(=O)NCc3ccc(C)cc3)s2)CC1.

What is the InChIKey of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide?

The InChIKey is IIGRWHDVVZYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-3-25-11-13-26(14-12-25)20-23-24-21(29-20)27-10-4-5-18(27)19(28)22-15-17-8-6-16(2)7-9-17/h4-10H,3,11-15H2,1-2H3,(H,22,28).

What are the key properties of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide?

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide has a molecular weight of 410.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 46335747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).