1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C26H25ClN2O5S — CID 58609858

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609858) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609858
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ncc(C(OCC2CCCO2)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C26H25ClN2O5S/c27-19-6-2-1-5-18(19)23(32-14-17-4-3-11-31-17)22-13-28-25(35-22)29-24(30)26(9-10-26)16-7-8-20-21(12-16)34-15-33-20/h1-2,5-8,12-13,17,23H,3-4,9-11,14-15H2,(H,28,29,30)
• InChIKey: VXFTZUMTXFLXON-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.48
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-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609858) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc(C(OCC2CCCO2)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is VXFTZUMTXFLXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c27-19-6-2-1-5-18(19)23(32-14-17-4-3-11-31-17)22-13-28-25(35-22)29-24(30)26(9-10-26)16-7-8-20-21(12-16)34-15-33-20/h1-2,5-8,12-13,17,23H,3-4,9-11,14-15H2,(H,28,29,30).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 5.48, 8 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-[(2-chlorophenyl)-(oxolan-2-ylmethoxy)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).