acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide

C29H36N6O2S — CID 143572410

IUPACacetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide
SMILESC#C.C/C=C(/C=C/c1nc(-c2ccccc2/C=N\N)nc(N2CCOCC2)c1SC)C/C(=C\C)NC(C)=O
InChIInChI=1S/C27H34N6O2S.C2H2/c1-5-20(17-22(6-2)30-19(3)34)11-12-24-25(36-4)27(33-13-15-35-16-14-33)32-26(31-24)23-10-8-7-9-21(23)18-29-28;1-2/h5-12,18H,13-17,28H2,1-4H3,(H,30,34);1-2H/b12-11+,20-5-,22-6+,29-18-;
InChIKeyJKKDTFLRLNKZTP-ZFMJQFMXSA-N
MW532.71 g/mol
LogP4.63
Rot. Bonds9

About acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide

acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide (PubChem CID 143572410) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide.

Molecular Properties

Compound Nameacetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide
PubChem CID143572410
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC Nameacetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide
SMILESC#C.C/C=C(/C=C/c1nc(-c2ccccc2/C=N\N)nc(N2CCOCC2)c1SC)C/C(=C\C)NC(C)=O
InChIInChI=1S/C27H34N6O2S.C2H2/c1-5-20(17-22(6-2)30-19(3)34)11-12-24-25(36-4)27(33-13-15-35-16-14-33)32-26(31-24)23-10-8-7-9-21(23)18-29-28;1-2/h5-12,18H,13-17,28H2,1-4H3,(H,30,34);1-2H/b12-11+,20-5-,22-6+,29-18-;
InChIKeyJKKDTFLRLNKZTP-ZFMJQFMXSA-N
XLogP4.63
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide?
The IUPAC name of acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide (CID 143572410) is acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide.
What is the SMILES notation for acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide?
The canonical SMILES for acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide is C#C.C/C=C(/C=C/c1nc(-c2ccccc2/C=N\N)nc(N2CCOCC2)c1SC)C/C(=C\C)NC(C)=O.
What is the InChIKey of acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide?
The InChIKey is JKKDTFLRLNKZTP-ZFMJQFMXSA-N. The full InChI is InChI=1S/C27H34N6O2S.C2H2/c1-5-20(17-22(6-2)30-19(3)34)11-12-24-25(36-4)27(33-13-15-35-16-14-33)32-26(31-24)23-10-8-7-9-21(23)18-29-28;1-2/h5-12,18H,13-17,28H2,1-4H3,(H,30,34);1-2H/b12-11+,20-5-,22-6+,29-18-;.
What are the key properties of acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide?
acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide has a molecular weight of 532.71 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide is sourced from PubChem (CID 143572410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).