methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C24H25F2N5O6S — CID 146363780

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)F)c3s2)c1=O
InChIInChI=1S/C24H25F2N5O6S/c1-36-24(35)30-15(6-2-3-10-19(27)32)22(33)29-16-8-5-11-31(23(16)34)12-20-28-14-7-4-9-17(21(14)38-20)37-13-18(25)26/h3-5,7-11,15,18H,2,6,12-13H2,1H3,(H2,27,32)(H,29,33)(H,30,35)/b10-3+/t15-/m0/s1
InChIKeyOSHFTGVNCFIZBY-GMLHSMKSSA-N
MW549.56 g/mol
LogP2.63
Rot. Bonds12

About methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363780) has the molecular formula C24H25F2N5O6S and a molecular weight of 549.56 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363780
Molecular FormulaC24H25F2N5O6S
Molecular Weight549.56 g/mol
Exact Mass549.15
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)F)c3s2)c1=O
InChIInChI=1S/C24H25F2N5O6S/c1-36-24(35)30-15(6-2-3-10-19(27)32)22(33)29-16-8-5-11-31(23(16)34)12-20-28-14-7-4-9-17(21(14)38-20)37-13-18(25)26/h3-5,7-11,15,18H,2,6,12-13H2,1H3,(H2,27,32)(H,29,33)(H,30,35)/b10-3+/t15-/m0/s1
InChIKeyOSHFTGVNCFIZBY-GMLHSMKSSA-N
XLogP2.63
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363780) is methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)F)c3s2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is OSHFTGVNCFIZBY-GMLHSMKSSA-N. The full InChI is InChI=1S/C24H25F2N5O6S/c1-36-24(35)30-15(6-2-3-10-19(27)32)22(33)29-16-8-5-11-31(23(16)34)12-20-28-14-7-4-9-17(21(14)38-20)37-13-18(25)26/h3-5,7-11,15,18H,2,6,12-13H2,1H3,(H2,27,32)(H,29,33)(H,30,35)/b10-3+/t15-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 549.56 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).