5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide

C27H35Cl2N7O2S — CID 156804542

About 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide

5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide (PubChem CID 156804542) has the molecular formula C27H35Cl2N7O2S and a molecular weight of 592.60 g/mol. Its IUPAC name is 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide
• PubChem CID: 156804542
• Molecular Formula: C27H35Cl2N7O2S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 591.19
• IUPAC Name: 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide
• SMILES: CN.CN1CCS(=O)CC1.[H]/N=C(\C=C\c1ccc(N)nc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C21H19Cl2N5O.C5H11NOS.CH5N/c1-12(21-16(22)10-27-11-17(21)23)29-14-4-6-19(25)15(8-14)18(24)5-2-13-3-7-20(26)28-9-13;1-6-2-4-8(7)5-3-6;1-2/h2-12,24H,25H2,1H3,(H2,26,28);2-5H2,1H3;2H2,1H3/b5-2+,24-18+
• InChIKey: GLEKKZRMQAPZNL-BGMHXBRJSA-N
• XLogP: 4.42
• TPSA: 157.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide?

The IUPAC name of 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide (CID 156804542) is 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide.

What is the SMILES notation for 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide?

The canonical SMILES for 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide is CN.CN1CCS(=O)CC1.[H]/N=C(\C=C\c1ccc(N)nc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide?

The InChIKey is GLEKKZRMQAPZNL-BGMHXBRJSA-N. The full InChI is InChI=1S/C21H19Cl2N5O.C5H11NOS.CH5N/c1-12(21-16(22)10-27-11-17(21)23)29-14-4-6-19(25)15(8-14)18(24)5-2-13-3-7-20(26)28-9-13;1-6-2-4-8(7)5-3-6;1-2/h2-12,24H,25H2,1H3,(H2,26,28);2-5H2,1H3;2H2,1H3/b5-2+,24-18+;;.

What are the key properties of 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide?

5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide has a molecular weight of 592.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 156804542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).