N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide

C28H29FN6O4S — CID 176960105

IUPACN-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=NOc1cc(Cn2cc(CNC(=O)C(=C)F)cn2)cc(OC)c1Sc1cc(CC)ccc1OCc1ncc[nH]1
InChIInChI=1S/C28H29FN6O4S/c1-5-19-6-7-22(38-17-26-31-8-9-32-26)25(12-19)40-27-23(37-4)10-20(11-24(27)39-30-3)15-35-16-21(14-34-35)13-33-28(36)18(2)29/h6-12,14,16H,2-3,5,13,15,17H2,1,4H3,(H,31,32)(H,33,36)
InChIKeyKBELOSJOSLECIX-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.05
Rot. Bonds14

About N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide

N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide (PubChem CID 176960105) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
PubChem CID176960105
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC NameN-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=NOc1cc(Cn2cc(CNC(=O)C(=C)F)cn2)cc(OC)c1Sc1cc(CC)ccc1OCc1ncc[nH]1
InChIInChI=1S/C28H29FN6O4S/c1-5-19-6-7-22(38-17-26-31-8-9-32-26)25(12-19)40-27-23(37-4)10-20(11-24(27)39-30-3)15-35-16-21(14-34-35)13-33-28(36)18(2)29/h6-12,14,16H,2-3,5,13,15,17H2,1,4H3,(H,31,32)(H,33,36)
InChIKeyKBELOSJOSLECIX-UHFFFAOYSA-N
XLogP5.05
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine
CID 176960192
N-[[2-[[3-[[2-(2-acetamidoethoxy)-5-ethylphenyl]sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 176960166
N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 169079074
3-(3,4-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 110744092
N-[[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 62127738
methyl (2S)-2-[[1-[(3,4-dimethoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoate
CID 126811745
1-[(3,4-dimethoxyphenyl)methyl]-N-(1-methyl-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
CID 126799547
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 95727216
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923151
4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
CID 70490835
1-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 62127437

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide (CID 176960105) is N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide is C=NOc1cc(Cn2cc(CNC(=O)C(=C)F)cn2)cc(OC)c1Sc1cc(CC)ccc1OCc1ncc[nH]1.
What is the InChIKey of N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
The InChIKey is KBELOSJOSLECIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-5-19-6-7-22(38-17-26-31-8-9-32-26)25(12-19)40-27-23(37-4)10-20(11-24(27)39-30-3)15-35-16-21(14-34-35)13-33-28(36)18(2)29/h6-12,14,16H,2-3,5,13,15,17H2,1,4H3,(H,31,32)(H,33,36).
What are the key properties of N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide?
N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide has a molecular weight of 564.64 g/mol, XLogP of 5.05, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-[5-ethyl-2-(1H-imidazol-2-ylmethoxy)phenyl]sulfanyl-3-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 176960105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).