[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C23H30FN4OS+ — CID 9174342

IUPAC[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1cc(-c2csc(C[NH+](C)CC(=O)NC(C)C)n2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H29FN4OS/c1-15(2)25-22(29)12-27(5)13-23-26-21(14-30-23)20-10-16(3)28(17(20)4)11-18-6-8-19(24)9-7-18/h6-10,14-15H,11-13H2,1-5H3,(H,25,29)/p+1
InChIKeyBKMPLPGZRAVGPV-UHFFFAOYSA-O
MW429.59 g/mol
LogP2.96
Rot. Bonds8

About [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9174342) has the molecular formula C23H30FN4OS+ and a molecular weight of 429.59 g/mol. Its IUPAC name is [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9174342
Molecular FormulaC23H30FN4OS+
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1cc(-c2csc(C[NH+](C)CC(=O)NC(C)C)n2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H29FN4OS/c1-15(2)25-22(29)12-27(5)13-23-26-21(14-30-23)20-10-16(3)28(17(20)4)11-18-6-8-19(24)9-7-18/h6-10,14-15H,11-13H2,1-5H3,(H,25,29)/p+1
InChIKeyBKMPLPGZRAVGPV-UHFFFAOYSA-O
XLogP2.96
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9174342) is [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is Cc1cc(-c2csc(C[NH+](C)CC(=O)NC(C)C)n2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is BKMPLPGZRAVGPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29FN4OS/c1-15(2)25-22(29)12-27(5)13-23-26-21(14-30-23)20-10-16(3)28(17(20)4)11-18-6-8-19(24)9-7-18/h6-10,14-15H,11-13H2,1-5H3,(H,25,29)/p+1.
What are the key properties of [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 429.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9174342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).