N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide

C16H29N6O2S2+ — CID 9378721

About N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide

N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9378721) has the molecular formula C16H29N6O2S2+ and a molecular weight of 401.58 g/mol. Its IUPAC name is N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
• PubChem CID: 9378721
• Molecular Formula: C16H29N6O2S2+
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.18
• IUPAC Name: N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
• SMILES: CCCNc1nnc(SCC(=O)N2CC[NH+](CC(=O)NC(C)C)CC2)s1
• InChI: InChI=1S/C16H28N6O2S2/c1-4-5-17-15-19-20-16(26-15)25-11-14(24)22-8-6-21(7-9-22)10-13(23)18-12(2)3/h12H,4-11H2,1-3H3,(H,17,19)(H,18,23)/p+1
• InChIKey: QYWRAYWBXIOWEX-UHFFFAOYSA-O
• XLogP: -0.30
• TPSA: 91.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?

The IUPAC name of N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide (CID 9378721) is N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?

The canonical SMILES for N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide is CCCNc1nnc(SCC(=O)N2CC[NH+](CC(=O)NC(C)C)CC2)s1.

What is the InChIKey of N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?

The InChIKey is QYWRAYWBXIOWEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N6O2S2/c1-4-5-17-15-19-20-16(26-15)25-11-14(24)22-8-6-21(7-9-22)10-13(23)18-12(2)3/h12H,4-11H2,1-3H3,(H,17,19)(H,18,23)/p+1.

What are the key properties of N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?

N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 401.58 g/mol, XLogP of -0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9378721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).