[(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium

C25H30BrF2N6O3S+ — CID 178158088

IUPAC[(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)NC(=O)[C@H](C[C@@H]1CCC(F)(F)C1)NC(=O)c1ccc(CN2CCOc3ncc(Br)cc32)s1
InChIInChI=1S/C25H29BrF2N6O3S/c1-30-13-17(11-29)32-22(35)19(8-15-4-5-25(27,28)10-15)33-23(36)21-3-2-18(38-21)14-34-6-7-37-24-20(34)9-16(26)12-31-24/h2-3,9,11-13,15,19,29-30H,4-8,10,14H2,1H3,(H,32,35)(H,33,36)/p+1/b17-13+,29-11+/t15-,19-/m0/s1
InChIKeyZLYHGUFKHZBOQW-FCLDUPAXSA-O
MW612.52 g/mol
LogP3.03
Rot. Bonds10

About [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium

[(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 178158088) has the molecular formula C25H30BrF2N6O3S+ and a molecular weight of 612.52 g/mol. Its IUPAC name is [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium
PubChem CID178158088
Molecular FormulaC25H30BrF2N6O3S+
Molecular Weight612.52 g/mol
Exact Mass611.12
IUPAC Name[(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)NC(=O)[C@H](C[C@@H]1CCC(F)(F)C1)NC(=O)c1ccc(CN2CCOc3ncc(Br)cc32)s1
InChIInChI=1S/C25H29BrF2N6O3S/c1-30-13-17(11-29)32-22(35)19(8-15-4-5-25(27,28)10-15)33-23(36)21-3-2-18(38-21)14-34-6-7-37-24-20(34)9-16(26)12-31-24/h2-3,9,11-13,15,19,29-30H,4-8,10,14H2,1H3,(H,32,35)(H,33,36)/p+1/b17-13+,29-11+/t15-,19-/m0/s1
InChIKeyZLYHGUFKHZBOQW-FCLDUPAXSA-O
XLogP3.03
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.52
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 178158087
5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 178158222
[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite
CID 178158211
5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 178158150
N-(1-amino-3-cyclopentyl-1-oxopropan-2-yl)-5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carboxamide;cyclopropane
CID 178158046
5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 178158107
5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 178158192
5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 178158166
N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide
CID 178158216
5-[(7-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 178158097
5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043276
1-(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-2-methylpropan-1-one
CID 142612205

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium (CID 178158088) is [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C\[NH2+]C)NC(=O)[C@H](C[C@@H]1CCC(F)(F)C1)NC(=O)c1ccc(CN2CCOc3ncc(Br)cc32)s1.
What is the InChIKey of [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is ZLYHGUFKHZBOQW-FCLDUPAXSA-O. The full InChI is InChI=1S/C25H29BrF2N6O3S/c1-30-13-17(11-29)32-22(35)19(8-15-4-5-25(27,28)10-15)33-23(36)21-3-2-18(38-21)14-34-6-7-37-24-20(34)9-16(26)12-31-24/h2-3,9,11-13,15,19,29-30H,4-8,10,14H2,1H3,(H,32,35)(H,33,36)/p+1/b17-13+,29-11+/t15-,19-/m0/s1.
What are the key properties of [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium?
[(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 612.52 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-[(1S)-3,3-difluorocyclopentyl]propanoyl]amino]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 178158088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).