4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile

C27H29N7O3S — CID 167678920

About 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 167678920) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 167678920
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: COc1ccc(CN=S2(=O)CCN(c3ccc(-c4nc(OC(C)C)cn5ncc(C#N)c45)cn3)CC2)cc1
• InChI: InChI=1S/C27H29N7O3S/c1-19(2)37-25-18-34-27(22(14-28)17-30-34)26(32-25)21-6-9-24(29-16-21)33-10-12-38(35,13-11-33)31-15-20-4-7-23(36-3)8-5-20/h4-9,16-19H,10-13,15H2,1-3H3
• InChIKey: QVGLNHIIWHLEFB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 118.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 167678920) is 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ccc(CN=S2(=O)CCN(c3ccc(-c4nc(OC(C)C)cn5ncc(C#N)c45)cn3)CC2)cc1.

What is the InChIKey of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is QVGLNHIIWHLEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-19(2)37-25-18-34-27(22(14-28)17-30-34)26(32-25)21-6-9-24(29-16-21)33-10-12-38(35,13-11-33)31-15-20-4-7-23(36-3)8-5-20/h4-9,16-19H,10-13,15H2,1-3H3.

What are the key properties of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 531.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-propan-2-yloxypyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 167678920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).