N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

C26H26FN5O3S2 — CID 118077639

IUPACN-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(S(=O)(=O)N2CCCC2c2ccc(-c3cncn3CCc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C26H26FN5O3S2/c1-18(33)30-26-29-16-25(36-26)37(34,35)32-13-2-3-23(32)20-6-8-21(9-7-20)24-15-28-17-31(24)14-12-19-4-10-22(27)11-5-19/h4-11,15-17,23H,2-3,12-14H2,1H3,(H,29,30,33)
InChIKeyWFCRDKYRWVLRQM-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.87
Rot. Bonds8

About N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 118077639) has the molecular formula C26H26FN5O3S2 and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID118077639
Molecular FormulaC26H26FN5O3S2
Molecular Weight539.66 g/mol
Exact Mass539.15
IUPAC NameN-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(S(=O)(=O)N2CCCC2c2ccc(-c3cncn3CCc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C26H26FN5O3S2/c1-18(33)30-26-29-16-25(36-26)37(34,35)32-13-2-3-23(32)20-6-8-21(9-7-20)24-15-28-17-31(24)14-12-19-4-10-22(27)11-5-19/h4-11,15-17,23H,2-3,12-14H2,1H3,(H,29,30,33)
InChIKeyWFCRDKYRWVLRQM-UHFFFAOYSA-N
XLogP4.87
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (CID 118077639) is N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(S(=O)(=O)N2CCCC2c2ccc(-c3cncn3CCc3ccc(F)cc3)cc2)s1.
What is the InChIKey of N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is WFCRDKYRWVLRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S2/c1-18(33)30-26-29-16-25(36-26)37(34,35)32-13-2-3-23(32)20-6-8-21(9-7-20)24-15-28-17-31(24)14-12-19-4-10-22(27)11-5-19/h4-11,15-17,23H,2-3,12-14H2,1H3,(H,29,30,33).
What are the key properties of N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 539.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 118077639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).