N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide

C22H26F2N4OS — CID 145101797

IUPACN-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide
SMILESC/N=C/NN(C=O)C(C)c1cc(F)c(CN2CCCC(c3ccccc3)S2)cc1F
InChIInChI=1S/C22H26F2N4OS/c1-16(28(15-29)26-14-25-2)19-12-20(23)18(11-21(19)24)13-27-10-6-9-22(30-27)17-7-4-3-5-8-17/h3-5,7-8,11-12,14-16,22H,6,9-10,13H2,1-2H3,(H,25,26)
InChIKeyNNFQLNREKXEUFN-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.63
Rot. Bonds8

About N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide

N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide (PubChem CID 145101797) has the molecular formula C22H26F2N4OS and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide.

Molecular Properties

Compound NameN-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide
PubChem CID145101797
Molecular FormulaC22H26F2N4OS
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC NameN-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide
SMILESC/N=C/NN(C=O)C(C)c1cc(F)c(CN2CCCC(c3ccccc3)S2)cc1F
InChIInChI=1S/C22H26F2N4OS/c1-16(28(15-29)26-14-25-2)19-12-20(23)18(11-21(19)24)13-27-10-6-9-22(30-27)17-7-4-3-5-8-17/h3-5,7-8,11-12,14-16,22H,6,9-10,13H2,1-2H3,(H,25,26)
InChIKeyNNFQLNREKXEUFN-UHFFFAOYSA-N
XLogP4.63
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
CID 121432464
1-Amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea
CID 145101787

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide?
The IUPAC name of N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide (CID 145101797) is N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide.
What is the SMILES notation for N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide?
The canonical SMILES for N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide is C/N=C/NN(C=O)C(C)c1cc(F)c(CN2CCCC(c3ccccc3)S2)cc1F.
What is the InChIKey of N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide?
The InChIKey is NNFQLNREKXEUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4OS/c1-16(28(15-29)26-14-25-2)19-12-20(23)18(11-21(19)24)13-27-10-6-9-22(30-27)17-7-4-3-5-8-17/h3-5,7-8,11-12,14-16,22H,6,9-10,13H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide?
N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide has a molecular weight of 432.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide is sourced from PubChem (CID 145101797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).