3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide

C26H27FN6O3S — CID 89142612

IUPAC3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide
SMILESCC(C)=NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4nccs4)c(F)c3)CC2)c1
InChIInChI=1S/C26H27FN6O3S/c1-17(2)29-23(34)19-5-3-4-18(14-19)16-32-9-11-33(12-10-32)24(35)20-6-7-22(21(27)15-20)30-25(36)31-26-28-8-13-37-26/h3-8,13-15H,9-12,16H2,1-2H3,(H2,28,30,31,36)
InChIKeyWPDLPINYRBVOQW-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.51
Rot. Bonds6

About 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide

3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide (PubChem CID 89142612) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide.

Molecular Properties

Compound Name3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide
PubChem CID89142612
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide
SMILESCC(C)=NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4nccs4)c(F)c3)CC2)c1
InChIInChI=1S/C26H27FN6O3S/c1-17(2)29-23(34)19-5-3-4-18(14-19)16-32-9-11-33(12-10-32)24(35)20-6-7-22(21(27)15-20)30-25(36)31-26-28-8-13-37-26/h3-8,13-15H,9-12,16H2,1-2H3,(H2,28,30,31,36)
InChIKeyWPDLPINYRBVOQW-UHFFFAOYSA-N
XLogP4.51
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide
CID 89091561
N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 66878216
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 55541544
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylurea
CID 44512329
N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 67505065
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 25191507
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(pyrazol-1-ylmethyl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 70744403

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide?
The IUPAC name of 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide (CID 89142612) is 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide.
What is the SMILES notation for 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide?
The canonical SMILES for 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide is CC(C)=NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4nccs4)c(F)c3)CC2)c1.
What is the InChIKey of 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide?
The InChIKey is WPDLPINYRBVOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-17(2)29-23(34)19-5-3-4-18(14-19)16-32-9-11-33(12-10-32)24(35)20-6-7-22(21(27)15-20)30-25(36)31-26-28-8-13-37-26/h3-8,13-15H,9-12,16H2,1-2H3,(H2,28,30,31,36).
What are the key properties of 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide?
3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide has a molecular weight of 522.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide is sourced from PubChem (CID 89142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).