1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C22H20N2O4S — CID 59765220

About 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 59765220) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 59765220
• Molecular Formula: C22H20N2O4S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.11
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ncc(C(O)Cc2ccccc2)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H20N2O4S/c25-16(10-14-4-2-1-3-5-14)19-12-23-21(29-19)24-20(26)22(8-9-22)15-6-7-17-18(11-15)28-13-27-17/h1-7,11-12,16,25H,8-10,13H2,(H,23,24,26)
• InChIKey: CBOOWBODIRCBAH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 59765220) is 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc(C(O)Cc2ccccc2)s1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is CBOOWBODIRCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-16(10-14-4-2-1-3-5-14)19-12-23-21(29-19)24-20(26)22(8-9-22)15-6-7-17-18(11-15)28-13-27-17/h1-7,11-12,16,25H,8-10,13H2,(H,23,24,26).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59765220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).