N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

C18H21N3O3S — CID 118785450

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 118785450) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 118785450
• Molecular Formula: C18H21N3O3S
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.13
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCC1COc2ccccc2O1)c1cnc(CN2CCCC2)s1
• InChI: InChI=1S/C18H21N3O3S/c22-18(16-10-19-17(25-16)11-21-7-3-4-8-21)20-9-13-12-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,10,13H,3-4,7-9,11-12H2,(H,20,22)
• InChIKey: MVNZJARMZKVETJ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (CID 118785450) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is O=C(NCC1COc2ccccc2O1)c1cnc(CN2CCCC2)s1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is MVNZJARMZKVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(16-10-19-17(25-16)11-21-7-3-4-8-21)20-9-13-12-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,10,13H,3-4,7-9,11-12H2,(H,20,22).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118785450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).