2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide

C23H30FN5O2S — CID 134584075

IUPAC2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCCN(CC)c1ccc(C2CN(C(=O)NCc3ccc(C(=O)NN)cc3F)CCS2)cc1
InChIInChI=1S/C23H30FN5O2S/c1-3-28(4-2)19-9-7-16(8-10-19)21-15-29(11-12-32-21)23(31)26-14-18-6-5-17(13-20(18)24)22(30)27-25/h5-10,13,21H,3-4,11-12,14-15,25H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyLSLMIKXNRDDXMG-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide

2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 134584075) has the molecular formula C23H30FN5O2S and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID134584075
Molecular FormulaC23H30FN5O2S
Molecular Weight459.59 g/mol
Exact Mass459.21
IUPAC Name2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCCN(CC)c1ccc(C2CN(C(=O)NCc3ccc(C(=O)NN)cc3F)CCS2)cc1
InChIInChI=1S/C23H30FN5O2S/c1-3-28(4-2)19-9-7-16(8-10-19)21-15-29(11-12-32-21)23(31)26-14-18-6-5-17(13-20(18)24)22(30)27-25/h5-10,13,21H,3-4,11-12,14-15,25H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyLSLMIKXNRDDXMG-UHFFFAOYSA-N
XLogP3.28
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide (CID 134584075) is 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide is CCN(CC)c1ccc(C2CN(C(=O)NCc3ccc(C(=O)NN)cc3F)CCS2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is LSLMIKXNRDDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2S/c1-3-28(4-2)19-9-7-16(8-10-19)21-15-29(11-12-32-21)23(31)26-14-18-6-5-17(13-20(18)24)22(30)27-25/h5-10,13,21H,3-4,11-12,14-15,25H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide?
2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).