N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C28H31N7O2S — CID 170943642

About N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 170943642) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 170943642
• Molecular Formula: C28H31N7O2S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: CNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)cc3c(c2C#N)OC2(CCC2)CC3)C1
• InChI: InChI=1S/C28H31N7O2S/c1-30-14-18-4-2-11-35(16-18)24-21(13-29)25-19(5-9-28(37-25)7-3-8-28)12-22(24)33-26(36)23-17-38-27(34-23)20-6-10-31-32-15-20/h6,10,12,15,17-18,30H,2-5,7-9,11,14,16H2,1H3,(H,33,36)/t18-/m0/s1
• InChIKey: LLIAPAKJEMJHLH-SFHVURJKSA-N
• XLogP: 4.41
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 170943642) is N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)cc3c(c2C#N)OC2(CCC2)CC3)C1.

What is the InChIKey of N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is LLIAPAKJEMJHLH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-30-14-18-4-2-11-35(16-18)24-21(13-29)25-19(5-9-28(37-25)7-3-8-28)12-22(24)33-26(36)23-17-38-27(34-23)20-6-10-31-32-15-20/h6,10,12,15,17-18,30H,2-5,7-9,11,14,16H2,1H3,(H,33,36)/t18-/m0/s1.

What are the key properties of N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-cyano-7-[(3S)-3-(methylaminomethyl)piperidin-1-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170943642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).