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

C21H26F2N4O3S — CID 121432464

IUPAC1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(N)C(N)=O
InChIInChI=1S/C21H26F2N4O3S/c1-13-8-9-20(15-6-4-3-5-7-15)31(29,30)26(13)12-16-10-19(23)17(11-18(16)22)14(2)27(25)21(24)28/h3-7,10-11,13-14,20H,8-9,12,25H2,1-2H3,(H2,24,28)/t13-,14?,20+/m0/s1
InChIKeyHJYPBNKPLOFJGQ-YFCRFVGBSA-N
MW452.53 g/mol
LogP3.34
Rot. Bonds5

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

1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea (PubChem CID 121432464) has the molecular formula C21H26F2N4O3S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea.

Molecular Properties

Compound Name1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
PubChem CID121432464
Molecular FormulaC21H26F2N4O3S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(N)C(N)=O
InChIInChI=1S/C21H26F2N4O3S/c1-13-8-9-20(15-6-4-3-5-7-15)31(29,30)26(13)12-16-10-19(23)17(11-18(16)22)14(2)27(25)21(24)28/h3-7,10-11,13-14,20H,8-9,12,25H2,1-2H3,(H2,24,28)/t13-,14?,20+/m0/s1
InChIKeyHJYPBNKPLOFJGQ-YFCRFVGBSA-N
XLogP3.34
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea?
The IUPAC name of 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) is 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea.
What is the SMILES notation for 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea?
The canonical SMILES for 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea?
The InChIKey is HJYPBNKPLOFJGQ-YFCRFVGBSA-N. The full InChI is InChI=1S/C21H26F2N4O3S/c1-13-8-9-20(15-6-4-3-5-7-15)31(29,30)26(13)12-16-10-19(23)17(11-18(16)22)14(2)27(25)21(24)28/h3-7,10-11,13-14,20H,8-9,12,25H2,1-2H3,(H2,24,28)/t13-,14?,20+/m0/s1.
What are the key properties of 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea?
1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea has a molecular weight of 452.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea is sourced from PubChem (CID 121432464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).