(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

C16H24N4O3S2+2 — CID 7436819

About (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 7436819) has the molecular formula C16H24N4O3S2+2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 7436819
• Molecular Formula: C16H24N4O3S2+2
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.13
• IUPAC Name: (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
• SMILES: C[C@@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)[NH+]1CC[NH+](C)CC1
• InChI: InChI=1S/C16H22N4O3S2/c1-11(20-8-6-19(2)7-9-20)15(21)18-16-17-13-5-4-12(25(3,22)23)10-14(13)24-16/h4-5,10-11H,6-9H2,1-3H3,(H,17,18,21)/p+2/t11-/m0/s1
• InChIKey: ZQELAHKPOMJKTH-NSHDSACASA-P
• XLogP: -1.56
• TPSA: 85.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (CID 7436819) is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is C[C@@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)[NH+]1CC[NH+](C)CC1.

What is the InChIKey of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is ZQELAHKPOMJKTH-NSHDSACASA-P. The full InChI is InChI=1S/C16H22N4O3S2/c1-11(20-8-6-19(2)7-9-20)15(21)18-16-17-13-5-4-12(25(3,22)23)10-14(13)24-16/h4-5,10-11H,6-9H2,1-3H3,(H,17,18,21)/p+2/t11-/m0/s1.

What are the key properties of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 384.53 g/mol, XLogP of -1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7436819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).