N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C21H25N5O4S — CID 20958285

About N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 20958285) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 20958285
• Molecular Formula: C21H25N5O4S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc(N3CCCCC3=O)s2)C1
• InChI: InChI=1S/C21H25N5O4S/c27-18-5-1-2-9-26(18)21-24-23-20(31-21)25-8-3-4-15(12-25)19(28)22-11-14-6-7-16-17(10-14)30-13-29-16/h6-7,10,15H,1-5,8-9,11-13H2,(H,22,28)
• InChIKey: ZFOIHQZERQHKMN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 20958285) is N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc(N3CCCCC3=O)s2)C1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is ZFOIHQZERQHKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-18-5-1-2-9-26(18)21-24-23-20(31-21)25-8-3-4-15(12-25)19(28)22-11-14-6-7-16-17(10-14)30-13-29-16/h6-7,10,15H,1-5,8-9,11-13H2,(H,22,28).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 20958285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).