N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane

C35H50F2N3O5PS — CID 177139315

IUPACN-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane
SMILESC/C=C(\CCNC(=O)c1cc(OC)ccc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)P.CCC(C)C(C)CC(C)COC
InChIInChI=1S/C24H26F2N3O4PS.C11H24O/c1-5-14(24(25,26)34)10-11-27-22(30)16-12-15(32-3)6-7-17(16)29-23(31)20-19(33-4)9-8-18-21(20)35-13(2)28-18;1-6-10(3)11(4)7-9(2)8-12-5/h5-9,12H,10-11,34H2,1-4H3,(H,27,30)(H,29,31);9-11H,6-8H2,1-5H3/b14-5+;
InChIKeyQARYXBDSWJXSRT-OCSIRBNJSA-N
MW693.84 g/mol
LogP8.75
Rot. Bonds15

About N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane

N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane (PubChem CID 177139315) has the molecular formula C35H50F2N3O5PS and a molecular weight of 693.84 g/mol. Its IUPAC name is N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane.

Molecular Properties

Compound NameN-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane
PubChem CID177139315
Molecular FormulaC35H50F2N3O5PS
Molecular Weight693.84 g/mol
Exact Mass693.32
IUPAC NameN-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane
SMILESC/C=C(\CCNC(=O)c1cc(OC)ccc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)P.CCC(C)C(C)CC(C)COC
InChIInChI=1S/C24H26F2N3O4PS.C11H24O/c1-5-14(24(25,26)34)10-11-27-22(30)16-12-15(32-3)6-7-17(16)29-23(31)20-19(33-4)9-8-18-21(20)35-13(2)28-18;1-6-10(3)11(4)7-9(2)8-12-5/h5-9,12H,10-11,34H2,1-4H3,(H,27,30)(H,29,31);9-11H,6-8H2,1-5H3/b14-5+;
InChIKeyQARYXBDSWJXSRT-OCSIRBNJSA-N
XLogP8.75
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane?
The IUPAC name of N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane (CID 177139315) is N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane.
What is the SMILES notation for N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane?
The canonical SMILES for N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane is C/C=C(\CCNC(=O)c1cc(OC)ccc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)P.CCC(C)C(C)CC(C)COC.
What is the InChIKey of N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane?
The InChIKey is QARYXBDSWJXSRT-OCSIRBNJSA-N. The full InChI is InChI=1S/C24H26F2N3O4PS.C11H24O/c1-5-14(24(25,26)34)10-11-27-22(30)16-12-15(32-3)6-7-17(16)29-23(31)20-19(33-4)9-8-18-21(20)35-13(2)28-18;1-6-10(3)11(4)7-9(2)8-12-5/h5-9,12H,10-11,34H2,1-4H3,(H,27,30)(H,29,31);9-11H,6-8H2,1-5H3/b14-5+;.
What are the key properties of N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane?
N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane has a molecular weight of 693.84 g/mol, XLogP of 8.75, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane is sourced from PubChem (CID 177139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).