1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C23H23N3O5S — CID 59272515

About 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59272515) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 59272515
• Molecular Formula: C23H23N3O5S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CNS(O)(O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1
• InChI: InChI=1S/C23H23N3O5S/c1-24-32(28,29)18-6-2-15(3-7-18)16-4-9-21(25-13-16)26-22(27)23(10-11-23)17-5-8-19-20(12-17)31-14-30-19/h2-9,12-13,24,28-29H,10-11,14H2,1H3,(H,25,26,27)
• InChIKey: DHTPTOFRGUUXNP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59272515) is 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CNS(O)(O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is DHTPTOFRGUUXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-24-32(28,29)18-6-2-15(3-7-18)16-4-9-21(25-13-16)26-22(27)23(10-11-23)17-5-8-19-20(12-17)31-14-30-19/h2-9,12-13,24,28-29H,10-11,14H2,1H3,(H,25,26,27).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 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-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59272515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).