1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C24H25N3O5S — CID 59272539

About 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59272539) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 59272539
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CN(C)S(O)(O)c1cccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1
• InChI: InChI=1S/C24H25N3O5S/c1-27(2)33(29,30)19-5-3-4-16(12-19)17-6-9-22(25-14-17)26-23(28)24(10-11-24)18-7-8-20-21(13-18)32-15-31-20/h3-9,12-14,29-30H,10-11,15H2,1-2H3,(H,25,26,28)
• InChIKey: DHIZEEJFVXKZQQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 104.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59272539) is 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CN(C)S(O)(O)c1cccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is DHIZEEJFVXKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-27(2)33(29,30)19-5-3-4-16(12-19)17-6-9-22(25-14-17)26-23(28)24(10-11-24)18-7-8-20-21(13-18)32-15-31-20/h3-9,12-14,29-30H,10-11,15H2,1-2H3,(H,25,26,28).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 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-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59272539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).