N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C26H27FN4O2S — CID 31834339

IUPACN-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C26H27FN4O2S/c1-20(32)31(24-6-3-2-4-7-24)26-28-23(19-34-26)12-13-25(33)30-15-5-14-29(16-17-30)18-21-8-10-22(27)11-9-21/h2-4,6-13,19H,5,14-18H2,1H3/b13-12+
InChIKeyVKVIWIWRMSASLE-OUKQBFOZSA-N
MW478.59 g/mol
LogP4.71
Rot. Bonds6

About N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 31834339) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID31834339
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC NameN-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C26H27FN4O2S/c1-20(32)31(24-6-3-2-4-7-24)26-28-23(19-34-26)12-13-25(33)30-15-5-14-29(16-17-30)18-21-8-10-22(27)11-9-21/h2-4,6-13,19H,5,14-18H2,1H3/b13-12+
InChIKeyVKVIWIWRMSASLE-OUKQBFOZSA-N
XLogP4.71
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55591757
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-piperidin-1-ylprop-2-enamide
CID 9271884
N-(2-fluorophenyl)-N-[4-[(E)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 55918138
(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55531394
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 17443677
N-[4-[(E)-3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24504476
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4875753
N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24685074
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 29219581
N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8856571

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 31834339) is N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cs1.
What is the InChIKey of N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is VKVIWIWRMSASLE-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-20(32)31(24-6-3-2-4-7-24)26-28-23(19-34-26)12-13-25(33)30-15-5-14-29(16-17-30)18-21-8-10-22(27)11-9-21/h2-4,6-13,19H,5,14-18H2,1H3/b13-12+.
What are the key properties of N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 478.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 31834339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).