[2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate

C25H24FN3O4S — CID 163230166

IUPAC[2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(F)cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc1C=O
InChIInChI=1S/C25H24FN3O4S/c1-2-6-22(31)33-23-18(15-30)11-17(13-20(23)26)24(32)28-25-27-14-21(34-25)16-7-5-8-19(12-16)29-9-3-4-10-29/h5,7-8,11-15H,2-4,6,9-10H2,1H3,(H,27,28,32)
InChIKeyRQRSUYXAHAFEHU-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.32
Rot. Bonds8

About [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate

[2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate (PubChem CID 163230166) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate
PubChem CID163230166
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Name[2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(F)cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc1C=O
InChIInChI=1S/C25H24FN3O4S/c1-2-6-22(31)33-23-18(15-30)11-17(13-20(23)26)24(32)28-25-27-14-21(34-25)16-7-5-8-19(12-16)29-9-3-4-10-29/h5,7-8,11-15H,2-4,6,9-10H2,1H3,(H,27,28,32)
InChIKeyRQRSUYXAHAFEHU-UHFFFAOYSA-N
XLogP5.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate
CID 170688041
[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamic acid
CID 174188565
3-methyl-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033086
3-chloro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033062
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate
CID 166873078
phenyl N-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamate
CID 20829966
[2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
CID 163230328
3,4,5-triethoxy-N-[5-[4-(3-methylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3922099
N-[1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide
CID 143479191
4-ethoxy-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 94124993
N-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405192
N-(5-methyl-1,3-thiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52730864

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate?
The IUPAC name of [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate (CID 163230166) is [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate.
What is the SMILES notation for [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate?
The canonical SMILES for [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate is CCCC(=O)Oc1c(F)cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc1C=O.
What is the InChIKey of [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate?
The InChIKey is RQRSUYXAHAFEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-2-6-22(31)33-23-18(15-30)11-17(13-20(23)26)24(32)28-25-27-14-21(34-25)16-7-5-8-19(12-16)29-9-3-4-10-29/h5,7-8,11-15H,2-4,6,9-10H2,1H3,(H,27,28,32).
What are the key properties of [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate?
[2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate has a molecular weight of 481.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-formyl-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] butanoate is sourced from PubChem (CID 163230166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).