3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide

C19H21N5O3S — CID 46527258

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 46527258) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
• PubChem CID: 46527258
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
• SMILES: CCCc1nnc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)s1
• InChI: InChI=1S/C19H21N5O3S/c1-3-5-16-21-22-19(28-16)20-18(25)13-11-24(2)23-17(13)12-6-7-14-15(10-12)27-9-4-8-26-14/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,22,25)
• InChIKey: QYPQWBHITROAOU-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide (CID 46527258) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide is CCCc1nnc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)s1.

What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

The InChIKey is QYPQWBHITROAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-5-16-21-22-19(28-16)20-18(25)13-11-24(2)23-17(13)12-6-7-14-15(10-12)27-9-4-8-26-14/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,22,25).

What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 46527258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).