1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene

C27H36N2O4S — CID 90947030

About 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene

1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene (PubChem CID 90947030) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene
• PubChem CID: 90947030
• Molecular Formula: C27H36N2O4S
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.24
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene
• SMILES: CC.CC.COC(C)c1ccccc1.O=C(Nc1nccs1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C14H12N2O3S.C9H12O.2C2H6/c17-12(16-13-15-5-6-20-13)14(3-4-14)9-1-2-10-11(7-9)19-8-18-10;1-8(10-2)9-6-4-3-5-7-9;2*1-2/h1-2,5-7H,3-4,8H2,(H,15,16,17);3-8H,1-2H3;2*1-2H3
• InChIKey: ZTHJYTWDASIDIN-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	6.99
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-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene (CID 90947030) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene is CC.CC.COC(C)c1ccccc1.O=C(Nc1nccs1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene?

The InChIKey is ZTHJYTWDASIDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S.C9H12O.2C2H6/c17-12(16-13-15-5-6-20-13)14(3-4-14)9-1-2-10-11(7-9)19-8-18-10;1-8(10-2)9-6-4-3-5-7-9;2*1-2/h1-2,5-7H,3-4,8H2,(H,15,16,17);3-8H,1-2H3;2*1-2H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene?

1-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene has a molecular weight of 484.66 g/mol, XLogP of 6.99, 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-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;ethane;1-methoxyethylbenzene is sourced from PubChem (CID 90947030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).