N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide

C28H26N2O3S — CID 75596412

IUPACN-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)cc1)NO
InChIInChI=1S/C28H26N2O3S/c31-25-17-22-3-1-2-4-23(22)27(24-13-16-34-28(24)25)21-11-14-30(15-12-21)18-20-7-5-19(6-8-20)9-10-26(32)29-33/h1-10,13,16,33H,11-12,14-15,17-18H2,(H,29,32)
InChIKeyBMSLLCPJIZZVIO-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.10
Rot. Bonds4

About N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide

N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 75596412) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID75596412
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC NameN-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)cc1)NO
InChIInChI=1S/C28H26N2O3S/c31-25-17-22-3-1-2-4-23(22)27(24-13-16-34-28(24)25)21-11-14-30(15-12-21)18-20-7-5-19(6-8-20)9-10-26(32)29-33/h1-10,13,16,33H,11-12,14-15,17-18H2,(H,29,32)
InChIKeyBMSLLCPJIZZVIO-UHFFFAOYSA-N
XLogP5.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 75596412) is N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)cc1)NO.
What is the InChIKey of N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is BMSLLCPJIZZVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c31-25-17-22-3-1-2-4-23(22)27(24-13-16-34-28(24)25)21-11-14-30(15-12-21)18-20-7-5-19(6-8-20)9-10-26(32)29-33/h1-10,13,16,33H,11-12,14-15,17-18H2,(H,29,32).
What are the key properties of N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 470.59 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 75596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).