tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate

C27H31FN4O4S — CID 139808582

IUPACtert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(NC(=O)OC(C)(C)C)N2CCS(=O)CC2)on1
InChIInChI=1S/C27H31FN4O4S/c1-18(20-10-11-21(22(28)16-20)19-8-6-5-7-9-19)23-17-24(36-31-23)29-25(30-26(33)35-27(2,3)4)32-12-14-37(34)15-13-32/h5-11,16-18H,12-15H2,1-4H3,(H,29,30,33)
InChIKeyJDIYMLNLFFMDHY-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate

tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate (PubChem CID 139808582) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate
PubChem CID139808582
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Nametert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(NC(=O)OC(C)(C)C)N2CCS(=O)CC2)on1
InChIInChI=1S/C27H31FN4O4S/c1-18(20-10-11-21(22(28)16-20)19-8-6-5-7-9-19)23-17-24(36-31-23)29-25(30-26(33)35-27(2,3)4)32-12-14-37(34)15-13-32/h5-11,16-18H,12-15H2,1-4H3,(H,29,30,33)
InChIKeyJDIYMLNLFFMDHY-UHFFFAOYSA-N
XLogP5.21
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2,6-dimethylmorpholine-4-carboximidamide
CID 87954185
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate
CID 54098847
4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
CID 54259435
tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate
CID 139984467
tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
CID 57216869
N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride
CID 18693773
methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
CID 57085329
N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide
CID 70082133
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-di(piperidin-1-yl)methanimine
CID 18693912
tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 72544830
N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide
CID 54404143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate (CID 139808582) is tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(NC(=O)OC(C)(C)C)N2CCS(=O)CC2)on1.
What is the InChIKey of tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate?
The InChIKey is JDIYMLNLFFMDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-18(20-10-11-21(22(28)16-20)19-8-6-5-7-9-19)23-17-24(36-31-23)29-25(30-26(33)35-27(2,3)4)32-12-14-37(34)15-13-32/h5-11,16-18H,12-15H2,1-4H3,(H,29,30,33).
What are the key properties of tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate?
tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate is sourced from PubChem (CID 139808582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).