7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide

C25H26FN3O2S — CID 126514503

IUPAC7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)c2n1CCS2)c1ccccc1
InChIInChI=1S/C25H26FN3O2S/c1-3-21(18-7-5-4-6-8-18)28-24(31)22-15-20(25-29(22)13-14-32-25)23(30)27-16(2)17-9-11-19(26)12-10-17/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,27,30)(H,28,31)/t16?,21-/m1/s1
InChIKeyASRSHXZAYLYLCE-CAWMZFRYSA-N
MW451.57 g/mol
LogP5.11
Rot. Bonds7

About 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide

7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide (PubChem CID 126514503) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide
PubChem CID126514503
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)c2n1CCS2)c1ccccc1
InChIInChI=1S/C25H26FN3O2S/c1-3-21(18-7-5-4-6-8-18)28-24(31)22-15-20(25-29(22)13-14-32-25)23(30)27-16(2)17-9-11-19(26)12-10-17/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,27,30)(H,28,31)/t16?,21-/m1/s1
InChIKeyASRSHXZAYLYLCE-CAWMZFRYSA-N
XLogP5.11
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-phenylpropylcarbamoyl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid
CID 123682651
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695938
3-N-[2-(4-fluorophenyl)ethyl]-1-N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
CID 71696132
3-N-[2-(4-fluorophenyl)ethyl]-1-N-(1-phenylpropyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
CID 78151822
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
6-N-[1-(4-fluorophenyl)ethyl]-8-N-[1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 78151709
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 126514549
6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71696001
N-[1-(4-fluorophenyl)propyl]-1-methyl-2-oxo-6-propan-2-ylpyridine-3-carboxamide
CID 74248512
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
3-N-benzyl-1-N-(1-phenylpropyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
CID 123457893
2,5-dihydroxy-N-(1-phenylpropyl)benzamide
CID 107722884

Frequently Asked Questions

What is the IUPAC name of 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide?
The IUPAC name of 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide (CID 126514503) is 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide?
The canonical SMILES for 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide is CC[C@@H](NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)c2n1CCS2)c1ccccc1.
What is the InChIKey of 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide?
The InChIKey is ASRSHXZAYLYLCE-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-3-21(18-7-5-4-6-8-18)28-24(31)22-15-20(25-29(22)13-14-32-25)23(30)27-16(2)17-9-11-19(26)12-10-17/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,27,30)(H,28,31)/t16?,21-/m1/s1.
What are the key properties of 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide?
7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[1-(4-fluorophenyl)ethyl]-5-N-[(1R)-1-phenylpropyl]-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-5,7-dicarboxamide is sourced from PubChem (CID 126514503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).