4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione

C31H32F2N6O2S2 — CID 169153386

About 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione

4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione (PubChem CID 169153386) has the molecular formula C31H32F2N6O2S2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione.

Molecular Properties

• Compound Name: 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione
• PubChem CID: 169153386
• Molecular Formula: C31H32F2N6O2S2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.20
• IUPAC Name: 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione
• SMILES: C=S.COc1cc(CN(Cc2c(=O)c3cc(F)c(F)cc3n3c(C)csc23)C2CCCN(c3ccc(N)nc3)C2)ccn1
• InChI: InChI=1S/C30H30F2N6O2S.CH2S/c1-18-17-41-30-23(29(39)22-11-24(31)25(32)12-26(22)38(18)30)16-37(14-19-7-8-34-28(10-19)40-2)21-4-3-9-36(15-21)20-5-6-27(33)35-13-20;1-2/h5-8,10-13,17,21H,3-4,9,14-16H2,1-2H3,(H2,33,35);1H2
• InChIKey: DCKZWDNGUQNADN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione?

The IUPAC name of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione (CID 169153386) is 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione.

What is the SMILES notation for 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione?

The canonical SMILES for 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione is C=S.COc1cc(CN(Cc2c(=O)c3cc(F)c(F)cc3n3c(C)csc23)C2CCCN(c3ccc(N)nc3)C2)ccn1.

What is the InChIKey of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione?

The InChIKey is DCKZWDNGUQNADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2S.CH2S/c1-18-17-41-30-23(29(39)22-11-24(31)25(32)12-26(22)38(18)30)16-37(14-19-7-8-34-28(10-19)40-2)21-4-3-9-36(15-21)20-5-6-27(33)35-13-20;1-2/h5-8,10-13,17,21H,3-4,9,14-16H2,1-2H3,(H2,33,35);1H2.

What are the key properties of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione?

4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione has a molecular weight of 622.77 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione is sourced from PubChem (CID 169153386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).