1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide

C18H23N5O4S2 — CID 42649250

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide (PubChem CID 42649250) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
• PubChem CID: 42649250
• Molecular Formula: C18H23N5O4S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.12
• IUPAC Name: 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
• SMILES: O=C(CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)NC1CC1
• InChI: InChI=1S/C18H23N5O4S2/c24-16(20-13-6-7-13)8-9-19-18(25)12-3-2-10-23(11-12)29(26,27)15-5-1-4-14-17(15)22-28-21-14/h1,4-5,12-13H,2-3,6-11H2,(H,19,25)(H,20,24)
• InChIKey: ZPGVMJZXLRSHNT-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide?

The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide (CID 42649250) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide is O=C(CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)NC1CC1.

What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide?

The InChIKey is ZPGVMJZXLRSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c24-16(20-13-6-7-13)8-9-19-18(25)12-3-2-10-23(11-12)29(26,27)15-5-1-4-14-17(15)22-28-21-14/h1,4-5,12-13H,2-3,6-11H2,(H,19,25)(H,20,24).

What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide?

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide is sourced from PubChem (CID 42649250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).