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

C23H28F2N4O4S — CID 121432508

IUPAC[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea
SMILESCC(C(=O)N(C)NC(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)28(3)27-23(26)31/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H3,26,27,31)/t14-,15?,21+/m0/s1
InChIKeyNHDWDCMFVUMQAP-NNSFWWOGSA-N
MW494.56 g/mol
LogP3.17
Rot. Bonds5

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

[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea (PubChem CID 121432508) has the molecular formula C23H28F2N4O4S and a molecular weight of 494.56 g/mol. Its IUPAC name is [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea.

Molecular Properties

Compound Name[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea
PubChem CID121432508
Molecular FormulaC23H28F2N4O4S
Molecular Weight494.56 g/mol
Exact Mass494.18
IUPAC Name[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea
SMILESCC(C(=O)N(C)NC(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)28(3)27-23(26)31/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H3,26,27,31)/t14-,15?,21+/m0/s1
InChIKeyNHDWDCMFVUMQAP-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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Related Compounds

US9751873, Example 115
CID 118223101
4-[1-(1,1-Dioxo-6-phenylthiazinan-2-yl)ethyl]-3-fluorobenzamide
CID 89923772
2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]phenyl]acetamide
CID 117796426
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121414893
2-[2,5-Difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]propanehydrazide
CID 121414894
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
CID 121432460
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
tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate
CID 121432467
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetohydrazide
CID 121432472
[2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate
CID 121432478
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121432483

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea?
The IUPAC name of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea (CID 121432508) is [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea.
What is the SMILES notation for [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea?
The canonical SMILES for [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea is CC(C(=O)N(C)NC(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea?
The InChIKey is NHDWDCMFVUMQAP-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)28(3)27-23(26)31/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H3,26,27,31)/t14-,15?,21+/m0/s1.
What are the key properties of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea?
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea 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 [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea is sourced from PubChem (CID 121432508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).