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

C22H18N2O4S — CID 162665077

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

1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 162665077) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 162665077
• Molecular Formula: C22H18N2O4S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.10
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(C(=O)c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)cc1
• InChI: InChI=1S/C22H18N2O4S/c1-13-2-4-14(5-3-13)19(25)18-11-23-21(29-18)24-20(26)22(8-9-22)15-6-7-16-17(10-15)28-12-27-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,26)
• InChIKey: ZNOUSIMRSVOAFX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 162665077) is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccc(C(=O)c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)cc1.

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

The InChIKey is ZNOUSIMRSVOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-13-2-4-14(5-3-13)19(25)18-11-23-21(29-18)24-20(26)22(8-9-22)15-6-7-16-17(10-15)28-12-27-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,26).

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

1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 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-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162665077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).