(E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C24H25FN4O3S — CID 69226039

IUPAC(E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O3S/c1-28-24(19-4-7-21(25)8-5-19)20(16-26-28)6-11-23(30)27-22-9-2-18(3-10-22)17-29-12-14-33(31,32)15-13-29/h2-11,16H,12-15,17H2,1H3,(H,27,30)/b11-6+
InChIKeyJOPQYQACJVVILH-IZZDOVSWSA-N
MW468.55 g/mol
LogP3.11
Rot. Bonds6

About (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

(E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69226039) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID69226039
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name(E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O3S/c1-28-24(19-4-7-21(25)8-5-19)20(16-26-28)6-11-23(30)27-22-9-2-18(3-10-22)17-29-12-14-33(31,32)15-13-29/h2-11,16H,12-15,17H2,1H3,(H,27,30)/b11-6+
InChIKeyJOPQYQACJVVILH-IZZDOVSWSA-N
XLogP3.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69226039) is (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is JOPQYQACJVVILH-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-28-24(19-4-7-21(25)8-5-19)20(16-26-28)6-11-23(30)27-22-9-2-18(3-10-22)17-29-12-14-33(31,32)15-13-29/h2-11,16H,12-15,17H2,1H3,(H,27,30)/b11-6+.
What are the key properties of (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
(E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 468.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69226039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).