N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide

C18H23N7OS — CID 126557887

About N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide

N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide (PubChem CID 126557887) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide
• PubChem CID: 126557887
• Molecular Formula: C18H23N7OS
• Molecular Weight: 385.50 g/mol
• Exact Mass: 385.17
• IUPAC Name: N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide
• SMILES: CC1C=CN=C2/C(=N\NC(=S)N3CCN(c4cnccn4)CC3)CCOC21
• InChI: InChI=1S/C18H23N7OS/c1-13-2-4-21-16-14(3-11-26-17(13)16)22-23-18(27)25-9-7-24(8-10-25)15-12-19-5-6-20-15/h2,4-6,12-13,17H,3,7-11H2,1H3,(H,23,27)/b22-14-
• InChIKey: PSLDGMBKUDPUMJ-HMAPJEAMSA-N
• XLogP: 1.22
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.50
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide?

The IUPAC name of N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide (CID 126557887) is N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide.

What is the SMILES notation for N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide?

The canonical SMILES for N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide is CC1C=CN=C2/C(=N\NC(=S)N3CCN(c4cnccn4)CC3)CCOC21.

What is the InChIKey of N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide?

The InChIKey is PSLDGMBKUDPUMJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-13-2-4-21-16-14(3-11-26-17(13)16)22-23-18(27)25-9-7-24(8-10-25)15-12-19-5-6-20-15/h2,4-6,12-13,17H,3,7-11H2,1H3,(H,23,27)/b22-14-.

What are the key properties of N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide?

N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide has a molecular weight of 385.50 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 126557887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).