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

C26H27FN4O3S — CID 55918138

IUPACN-(2-fluorophenyl)-N-[4-[(E)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(N2CCCN(C(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4F)n3)CC2)cc1
InChIInChI=1S/C26H27FN4O3S/c1-19(32)31(24-7-4-3-6-23(24)27)26-28-20(18-35-26)8-13-25(33)30-15-5-14-29(16-17-30)21-9-11-22(34-2)12-10-21/h3-4,6-13,18H,5,14-17H2,1-2H3/b13-8+
InChIKeyUPFYTTUDRDLQAX-MDWZMJQESA-N
MW494.59 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 55918138) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[4-[(E)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
PubChem CID55918138
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC NameN-(2-fluorophenyl)-N-[4-[(E)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(N2CCCN(C(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4F)n3)CC2)cc1
InChIInChI=1S/C26H27FN4O3S/c1-19(32)31(24-7-4-3-6-23(24)27)26-28-20(18-35-26)8-13-25(33)30-15-5-14-29(16-17-30)21-9-11-22(34-2)12-10-21/h3-4,6-13,18H,5,14-17H2,1-2H3/b13-8+
InChIKeyUPFYTTUDRDLQAX-MDWZMJQESA-N
XLogP4.73
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
CID 9108212
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
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N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55591757
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 55751115
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CID 9158346
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
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CID 26877373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CCCN(C(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4F)n3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is UPFYTTUDRDLQAX-MDWZMJQESA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-19(32)31(24-7-4-3-6-23(24)27)26-28-20(18-35-26)8-13-25(33)30-15-5-14-29(16-17-30)21-9-11-22(34-2)12-10-21/h3-4,6-13,18H,5,14-17H2,1-2H3/b13-8+.
What are the key properties of 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?
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 has a molecular weight of 494.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55918138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).