3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide

C23H23BrN6OS2 — CID 143556144

IUPAC3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(Sc2cc(Br)cnc2/N=C2\CSc3ncccc3N2)c1
InChIInChI=1S/C23H23BrN6OS2/c1-30(2)10-9-25-22(31)15-5-3-6-17(11-15)33-19-12-16(24)13-27-21(19)29-20-14-32-23-18(28-20)7-4-8-26-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,31)(H,27,28,29)
InChIKeyHPERSGIERYQYCS-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.93
Rot. Bonds7

About 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 143556144) has the molecular formula C23H23BrN6OS2 and a molecular weight of 543.52 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID143556144
Molecular FormulaC23H23BrN6OS2
Molecular Weight543.52 g/mol
Exact Mass542.06
IUPAC Name3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(Sc2cc(Br)cnc2/N=C2\CSc3ncccc3N2)c1
InChIInChI=1S/C23H23BrN6OS2/c1-30(2)10-9-25-22(31)15-5-3-6-17(11-15)33-19-12-16(24)13-27-21(19)29-20-14-32-23-18(28-20)7-4-8-26-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,31)(H,27,28,29)
InChIKeyHPERSGIERYQYCS-UHFFFAOYSA-N
XLogP4.93
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 87228805
N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide
CID 67490104
3-acetamido-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbenzamide
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N-[2-(dimethylamino)ethyl]-3-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]benzamide
CID 133469974
3-[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide
CID 71729713
N-[2-(dimethylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 61294521
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
2-(dimethylamino)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 84574435
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 103755357
N-[2-(dimethylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 110761841
6-[2-(dimethylamino)ethylamino]-N-(3,3-diphenylpropyl)pyridine-3-carboxamide
CID 11976421
N-[2-(dimethylamino)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692285

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 143556144) is 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(Sc2cc(Br)cnc2/N=C2\CSc3ncccc3N2)c1.
What is the InChIKey of 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is HPERSGIERYQYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6OS2/c1-30(2)10-9-25-22(31)15-5-3-6-17(11-15)33-19-12-16(24)13-27-21(19)29-20-14-32-23-18(28-20)7-4-8-26-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,31)(H,27,28,29).
What are the key properties of 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 543.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 143556144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).