tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate

C19H26ClFN3O5PS — CID 59504251

IUPACtert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate
SMILESCc1nnc(-c2cc(F)c(OCC(COP(C)(C)=O)NC(=O)OC(C)(C)C)cc2Cl)s1
InChIInChI=1S/C19H26ClFN3O5PS/c1-11-23-24-17(31-11)13-7-15(21)16(8-14(13)20)27-9-12(10-28-30(5,6)26)22-18(25)29-19(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,22,25)
InChIKeyOMBBIVXOAQBXAW-UHFFFAOYSA-N
MW493.93 g/mol
LogP5.13
Rot. Bonds8

About tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate

tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate (PubChem CID 59504251) has the molecular formula C19H26ClFN3O5PS and a molecular weight of 493.93 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate
PubChem CID59504251
Molecular FormulaC19H26ClFN3O5PS
Molecular Weight493.93 g/mol
Exact Mass493.10
IUPAC Nametert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate
SMILESCc1nnc(-c2cc(F)c(OCC(COP(C)(C)=O)NC(=O)OC(C)(C)C)cc2Cl)s1
InChIInChI=1S/C19H26ClFN3O5PS/c1-11-23-24-17(31-11)13-7-15(21)16(8-14(13)20)27-9-12(10-28-30(5,6)26)22-18(25)29-19(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,22,25)
InChIKeyOMBBIVXOAQBXAW-UHFFFAOYSA-N
XLogP5.13
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate (CID 59504251) is tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate is Cc1nnc(-c2cc(F)c(OCC(COP(C)(C)=O)NC(=O)OC(C)(C)C)cc2Cl)s1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate?
The InChIKey is OMBBIVXOAQBXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN3O5PS/c1-11-23-24-17(31-11)13-7-15(21)16(8-14(13)20)27-9-12(10-28-30(5,6)26)22-18(25)29-19(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate?
tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate has a molecular weight of 493.93 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate is sourced from PubChem (CID 59504251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).