4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

C30H35N2O5PS — CID 142186420

IUPAC4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(OCCCNC(=O)c2ccc(C3=CCC=CC=C3)cc2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C30H35N2O5PS/c1-38(35,30(29(31)34)17-21-36-22-18-30)39-27-15-13-26(14-16-27)37-20-6-19-32-28(33)25-11-9-24(10-12-25)23-7-4-2-3-5-8-23/h2-4,7-16H,5-6,17-22H2,1H3,(H2,31,34)(H,32,33)
InChIKeyCBTIWOMDECJEIC-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.82
Rot. Bonds11

About 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (PubChem CID 142186420) has the molecular formula C30H35N2O5PS and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
PubChem CID142186420
Molecular FormulaC30H35N2O5PS
Molecular Weight566.66 g/mol
Exact Mass566.20
IUPAC Name4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(OCCCNC(=O)c2ccc(C3=CCC=CC=C3)cc2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C30H35N2O5PS/c1-38(35,30(29(31)34)17-21-36-22-18-30)39-27-15-13-26(14-16-27)37-20-6-19-32-28(33)25-11-9-24(10-12-25)23-7-4-2-3-5-8-23/h2-4,7-16H,5-6,17-22H2,1H3,(H2,31,34)(H,32,33)
InChIKeyCBTIWOMDECJEIC-UHFFFAOYSA-N
XLogP5.82
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142895896
4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185869
4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142186300
4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
N-[2-(4-methylphenoxy)ethyl]-4-morpholin-4-ylbenzamide
CID 70704015
4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620754
4-(2-amino-2-oxoethoxy)-N-(3-methoxypropyl)benzamide
CID 35513931
N-butyl-4-propoxybenzamide
CID 17142951
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-(3-aminopropyl)-4-(2-methoxyethoxy)benzamide;hydrochloride
CID 119406862
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenoxypropyl)benzamide
CID 33048681

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (CID 142186420) is 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is CP(=O)(Sc1ccc(OCCCNC(=O)c2ccc(C3=CCC=CC=C3)cc2)cc1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The InChIKey is CBTIWOMDECJEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2O5PS/c1-38(35,30(29(31)34)17-21-36-22-18-30)39-27-15-13-26(14-16-27)37-20-6-19-32-28(33)25-11-9-24(10-12-25)23-7-4-2-3-5-8-23/h2-4,7-16H,5-6,17-22H2,1H3,(H2,31,34)(H,32,33).
What are the key properties of 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142186420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).