(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

C29H37ClN8S2 — CID 177049450

About (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (PubChem CID 177049450) has the molecular formula C29H37ClN8S2 and a molecular weight of 597.26 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.

Molecular Properties

• Compound Name: (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
• PubChem CID: 177049450
• Molecular Formula: C29H37ClN8S2
• Molecular Weight: 597.26 g/mol
• Exact Mass: 596.23
• IUPAC Name: (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
• SMILES: [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(C3CCN(C(=C)C4(NC)CCC4)CC3)cc(SNC3(C)CC3)cn12
• InChI: InChI=1S/C29H37ClN8S2/c1-18(29(34-3)7-4-8-29)37-13-5-19(6-14-37)21-15-20(40-36-27(2)9-10-27)16-38-22(21)23(30)35-25(38)24(32)39-26(33)28(17-31)11-12-28/h15-16,19,32-34,36H,1,4-14H2,2-3H3/b32-24-,33-26+
• InChIKey: BGKUXCPDQSHKLI-VZOOFJPPSA-N
• XLogP: 6.31
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.26
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?

The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (CID 177049450) is (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.

What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?

The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(C3CCN(C(=C)C4(NC)CCC4)CC3)cc(SNC3(C)CC3)cn12.

What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?

The InChIKey is BGKUXCPDQSHKLI-VZOOFJPPSA-N. The full InChI is InChI=1S/C29H37ClN8S2/c1-18(29(34-3)7-4-8-29)37-13-5-19(6-14-37)21-15-20(40-36-27(2)9-10-27)16-38-22(21)23(30)35-25(38)24(32)39-26(33)28(17-31)11-12-28/h15-16,19,32-34,36H,1,4-14H2,2-3H3/b32-24-,33-26+.

What are the key properties of (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?

(1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate has a molecular weight of 597.26 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropanecarboximidoyl) 1-chloro-8-[1-[1-[1-(methylamino)cyclobutyl]ethenyl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).