tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate

C26H32FN5O5S — CID 163609887

IUPACtert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate
SMILESCOc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCCNC(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C26H32FN5O5S/c1-26(2,3)37-25(34)30-12-13-36-20-15-28-10-8-16(20)14-31-18-9-11-29-23(33)21(18)24(38)32-19-7-5-6-17(27)22(19)35-4/h5-8,10,15,31H,9,11-14H2,1-4H3,(H,29,33)(H,30,34)(H,32,38)
InChIKeyHEZNZVPPECBBDN-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.44
Rot. Bonds10

About tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate (PubChem CID 163609887) has the molecular formula C26H32FN5O5S and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate
PubChem CID163609887
Molecular FormulaC26H32FN5O5S
Molecular Weight545.64 g/mol
Exact Mass545.21
IUPAC Nametert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate
SMILESCOc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCCNC(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C26H32FN5O5S/c1-26(2,3)37-25(34)30-12-13-36-20-15-28-10-8-16(20)14-31-18-9-11-29-23(33)21(18)24(38)32-19-7-5-6-17(27)22(19)35-4/h5-8,10,15,31H,9,11-14H2,1-4H3,(H,29,33)(H,30,34)(H,32,38)
InChIKeyHEZNZVPPECBBDN-UHFFFAOYSA-N
XLogP3.44
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate (CID 163609887) is tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate is COc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCCNC(=O)OC(C)(C)C)CCNC1=O.
What is the InChIKey of tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is HEZNZVPPECBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5S/c1-26(2,3)37-25(34)30-12-13-36-20-15-28-10-8-16(20)14-31-18-9-11-29-23(33)21(18)24(38)32-19-7-5-6-17(27)22(19)35-4/h5-8,10,15,31H,9,11-14H2,1-4H3,(H,29,33)(H,30,34)(H,32,38).
What are the key properties of tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 163609887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).