(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione

C20H26N5O3S+ — CID 9238071

About (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione

(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 9238071) has the molecular formula C20H26N5O3S+ and a molecular weight of 416.53 g/mol. Its IUPAC name is (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
• PubChem CID: 9238071
• Molecular Formula: C20H26N5O3S+
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.18
• IUPAC Name: (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
• SMILES: CC[C@@]1(C)NC(=O)N(CC(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)C1=O
• InChI: InChI=1S/C20H25N5O3S/c1-3-20(2)18(27)25(19(28)22-20)13-17(26)24-10-8-23(9-11-24)12-16-21-14-6-4-5-7-15(14)29-16/h4-7H,3,8-13H2,1-2H3,(H,22,28)/p+1/t20-/m1/s1
• InChIKey: WUZOHVNEJIIXHQ-HXUWFJFHSA-O
• XLogP: 0.24
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 9238071) is (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione is CC[C@@]1(C)NC(=O)N(CC(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)C1=O.

What is the InChIKey of (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione?

The InChIKey is WUZOHVNEJIIXHQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H25N5O3S/c1-3-20(2)18(27)25(19(28)22-20)13-17(26)24-10-8-23(9-11-24)12-16-21-14-6-4-5-7-15(14)29-16/h4-7H,3,8-13H2,1-2H3,(H,22,28)/p+1/t20-/m1/s1.

What are the key properties of (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione?

(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 416.53 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9238071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).