N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide

C34H34FN5O2S — CID 169122005

IUPACN-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide
SMILESC=N/C(=N\NCc1ccc(NC(=O)c2cccc(CN3CCSCC3)c2)cc1)c1ccc(COc2ccccc2F)cc1
InChIInChI=1S/C34H34FN5O2S/c1-36-33(28-13-9-26(10-14-28)24-42-32-8-3-2-7-31(32)35)39-37-22-25-11-15-30(16-12-25)38-34(41)29-6-4-5-27(21-29)23-40-17-19-43-20-18-40/h2-16,21,37H,1,17-20,22-24H2,(H,38,41)/b39-33-
InChIKeyWSFGVVTWXFWPMV-SCURRHDHSA-N
MW595.74 g/mol
LogP6.36
Rot. Bonds11

About N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide

N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide (PubChem CID 169122005) has the molecular formula C34H34FN5O2S and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide
PubChem CID169122005
Molecular FormulaC34H34FN5O2S
Molecular Weight595.74 g/mol
Exact Mass595.24
IUPAC NameN-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide
SMILESC=N/C(=N\NCc1ccc(NC(=O)c2cccc(CN3CCSCC3)c2)cc1)c1ccc(COc2ccccc2F)cc1
InChIInChI=1S/C34H34FN5O2S/c1-36-33(28-13-9-26(10-14-28)24-42-32-8-3-2-7-31(32)35)39-37-22-25-11-15-30(16-12-25)38-34(41)29-6-4-5-27(21-29)23-40-17-19-43-20-18-40/h2-16,21,37H,1,17-20,22-24H2,(H,38,41)/b39-33-
InChIKeyWSFGVVTWXFWPMV-SCURRHDHSA-N
XLogP6.36
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluorophenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 19495079
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
3-[(4-chlorophenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 4765536
4-chloro-3-phenylmethoxy-N-[3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 85470727
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 49005408
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride
CID 119869864
N-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-4-methoxy-3-phenylmethoxybenzamide
CID 141436174
3-[[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-N-phenylbenzamide
CID 146128757
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19407715
2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
CID 169121962

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide (CID 169122005) is N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide is C=N/C(=N\NCc1ccc(NC(=O)c2cccc(CN3CCSCC3)c2)cc1)c1ccc(COc2ccccc2F)cc1.
What is the InChIKey of N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide?
The InChIKey is WSFGVVTWXFWPMV-SCURRHDHSA-N. The full InChI is InChI=1S/C34H34FN5O2S/c1-36-33(28-13-9-26(10-14-28)24-42-32-8-3-2-7-31(32)35)39-37-22-25-11-15-30(16-12-25)38-34(41)29-6-4-5-27(21-29)23-40-17-19-43-20-18-40/h2-16,21,37H,1,17-20,22-24H2,(H,38,41)/b39-33-.
What are the key properties of N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide?
N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide has a molecular weight of 595.74 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 169122005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).