[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C25H23FN4OS2 — CID 72694479

IUPAC[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C4CC4)sc3-c3ccc(F)cc3)nc12
InChIInChI=1S/C25H23FN4OS2/c1-32-19-6-2-4-17-20(19)28-23(27-17)18-5-3-13-30(18)25(31)21-22(14-9-11-16(26)12-10-14)33-24(29-21)15-7-8-15/h2,4,6,9-12,15,18H,3,5,7-8,13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeySUWOLYQPXZMIAS-SFHVURJKSA-N
MW478.62 g/mol
LogP6.40
Rot. Bonds5

About [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 72694479) has the molecular formula C25H23FN4OS2 and a molecular weight of 478.62 g/mol. Its IUPAC name is [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID72694479
Molecular FormulaC25H23FN4OS2
Molecular Weight478.62 g/mol
Exact Mass478.13
IUPAC Name[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C4CC4)sc3-c3ccc(F)cc3)nc12
InChIInChI=1S/C25H23FN4OS2/c1-32-19-6-2-4-17-20(19)28-23(27-17)18-5-3-13-30(18)25(31)21-22(14-9-11-16(26)12-10-14)33-24(29-21)15-7-8-15/h2,4,6,9-12,15,18H,3,5,7-8,13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeySUWOLYQPXZMIAS-SFHVURJKSA-N
XLogP6.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 72694479) is [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is CSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C4CC4)sc3-c3ccc(F)cc3)nc12.
What is the InChIKey of [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SUWOLYQPXZMIAS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23FN4OS2/c1-32-19-6-2-4-17-20(19)28-23(27-17)18-5-3-13-30(18)25(31)21-22(14-9-11-16(26)12-10-14)33-24(29-21)15-7-8-15/h2,4,6,9-12,15,18H,3,5,7-8,13H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 478.62 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72694479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).