N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide

C27H33N5O5S — CID 89238515

About N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide

N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide (PubChem CID 89238515) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
• PubChem CID: 89238515
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)N4CCN(c5cccc(C)n5)CC4)cc3)CC2O1
• InChI: InChI=1S/C27H33N5O5S/c1-3-25(33)29-26-17-21-11-12-32(18-23(21)37-26)38(35,36)22-9-7-20(8-10-22)27(34)31-15-13-30(14-16-31)24-6-4-5-19(2)28-24/h3-10,21,23,26H,1,11-18H2,2H3,(H,29,33)
• InChIKey: DQZGRUSXSOLEMB-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide?

The IUPAC name of N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide (CID 89238515) is N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide.

What is the SMILES notation for N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide?

The canonical SMILES for N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide is C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)N4CCN(c5cccc(C)n5)CC4)cc3)CC2O1.

What is the InChIKey of N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide?

The InChIKey is DQZGRUSXSOLEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-3-25(33)29-26-17-21-11-12-32(18-23(21)37-26)38(35,36)22-9-7-20(8-10-22)27(34)31-15-13-30(14-16-31)24-6-4-5-19(2)28-24/h3-10,21,23,26H,1,11-18H2,2H3,(H,29,33).

What are the key properties of N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide?

N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide has a molecular weight of 539.66 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide is sourced from PubChem (CID 89238515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).