N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C36H43N5O3S — CID 143782941

IUPACN-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESC/C=C(/COc1cccc(Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1C(=O)NC)NCCCCCCCC(=O)CC
InChIInChI=1S/C36H43N5O3S/c1-4-26(38-22-11-8-6-7-9-15-28(42)5-2)25-44-33-16-13-17-34(35(33)36(43)37-3)45-29-19-20-30-31(40-41-32(30)24-29)21-18-27-14-10-12-23-39-27/h4,10,12-14,16-21,23-24,38H,5-9,11,15,22,25H2,1-3H3,(H,37,43)(H,40,41)/b21-18+,26-4-
InChIKeyIZVJUALIIJMDSG-XMJCCXLRSA-N
MW625.84 g/mol
LogP7.83
Rot. Bonds18

About N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 143782941) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID143782941
Molecular FormulaC36H43N5O3S
Molecular Weight625.84 g/mol
Exact Mass625.31
IUPAC NameN-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESC/C=C(/COc1cccc(Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1C(=O)NC)NCCCCCCCC(=O)CC
InChIInChI=1S/C36H43N5O3S/c1-4-26(38-22-11-8-6-7-9-15-28(42)5-2)25-44-33-16-13-17-34(35(33)36(43)37-3)45-29-19-20-30-31(40-41-32(30)24-29)21-18-27-14-10-12-23-39-27/h4,10,12-14,16-21,23-24,38H,5-9,11,15,22,25H2,1-3H3,(H,37,43)(H,40,41)/b21-18+,26-4-
InChIKeyIZVJUALIIJMDSG-XMJCCXLRSA-N
XLogP7.83
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 143782941) is N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is C/C=C(/COc1cccc(Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1C(=O)NC)NCCCCCCCC(=O)CC.
What is the InChIKey of N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is IZVJUALIIJMDSG-XMJCCXLRSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-4-26(38-22-11-8-6-7-9-15-28(42)5-2)25-44-33-16-13-17-34(35(33)36(43)37-3)45-29-19-20-30-31(40-41-32(30)24-29)21-18-27-14-10-12-23-39-27/h4,10,12-14,16-21,23-24,38H,5-9,11,15,22,25H2,1-3H3,(H,37,43)(H,40,41)/b21-18+,26-4-.
What are the key properties of N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 625.84 g/mol, XLogP of 7.83, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(Z)-2-(8-oxodecylamino)but-2-enoxy]-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 143782941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).