1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

C17H17N3O4S — CID 58609953

About 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609953) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609953
• Molecular Formula: C17H17N3O4S
• Molecular Weight: 359.41 g/mol
• Exact Mass: 359.09
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1nnc(C2CCCO2)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C17H17N3O4S/c21-15(18-16-20-19-14(25-16)12-2-1-7-22-12)17(5-6-17)10-3-4-11-13(8-10)24-9-23-11/h3-4,8,12H,1-2,5-7,9H2,(H,18,20,21)
• InChIKey: PXLIZKHELSYLCD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.41
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 58609953) is 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nnc(C2CCCO2)s1)C1(c2ccc3c(c2)OCO3)CC1.

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

The InChIKey is PXLIZKHELSYLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-15(18-16-20-19-14(25-16)12-2-1-7-22-12)17(5-6-17)10-3-4-11-13(8-10)24-9-23-11/h3-4,8,12H,1-2,5-7,9H2,(H,18,20,21).

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

1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).