1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea

C23H28F2N4O4S — CID 121432525

IUPAC1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea
SMILESCC(C(=O)NN(C)C(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H28F2N4O4S/c1-14-9-10-21(16-7-5-4-6-8-16)34(32,33)29(14)13-17-11-20(25)18(12-19(17)24)15(2)22(30)27-28(3)23(26)31/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H2,26,31)(H,27,30)/t14-,15?,21+/m0/s1
InChIKeyIUIFUEFHRHYNOP-NNSFWWOGSA-N
MW494.56 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea

1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea (PubChem CID 121432525) has the molecular formula C23H28F2N4O4S and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea.

Molecular Properties

Compound Name1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea
PubChem CID121432525
Molecular FormulaC23H28F2N4O4S
Molecular Weight494.56 g/mol
Exact Mass494.18
IUPAC Name1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea
SMILESCC(C(=O)NN(C)C(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H28F2N4O4S/c1-14-9-10-21(16-7-5-4-6-8-16)34(32,33)29(14)13-17-11-20(25)18(12-19(17)24)15(2)22(30)27-28(3)23(26)31/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H2,26,31)(H,27,30)/t14-,15?,21+/m0/s1
InChIKeyIUIFUEFHRHYNOP-NNSFWWOGSA-N
XLogP3.17
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea?
The IUPAC name of 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea (CID 121432525) is 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea.
What is the SMILES notation for 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea?
The canonical SMILES for 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea is CC(C(=O)NN(C)C(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea?
The InChIKey is IUIFUEFHRHYNOP-NNSFWWOGSA-N. The full InChI is InChI=1S/C23H28F2N4O4S/c1-14-9-10-21(16-7-5-4-6-8-16)34(32,33)29(14)13-17-11-20(25)18(12-19(17)24)15(2)22(30)27-28(3)23(26)31/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H2,26,31)(H,27,30)/t14-,15?,21+/m0/s1.
What are the key properties of 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea?
1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea has a molecular weight of 494.56 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea is sourced from PubChem (CID 121432525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).