N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide

C22H23FN4O4S2 — CID 88911048

IUPACN-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide
SMILESCc1csc(S(=O)(=O)N(C[C@H](C)F)c2cc3c(cc2OCc2ccc(C=O)nn2)CCC3)n1
InChIInChI=1S/C22H23FN4O4S2/c1-14(23)10-27(33(29,30)22-24-15(2)13-32-22)20-8-16-4-3-5-17(16)9-21(20)31-12-19-7-6-18(11-28)25-26-19/h6-9,11,13-14H,3-5,10,12H2,1-2H3/t14-/m0/s1
InChIKeyURKMAXKWRGRJMZ-AWEZNQCLSA-N
MW490.58 g/mol
LogP3.68
Rot. Bonds9

About N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide

N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide (PubChem CID 88911048) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide
PubChem CID88911048
Molecular FormulaC22H23FN4O4S2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC NameN-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide
SMILESCc1csc(S(=O)(=O)N(C[C@H](C)F)c2cc3c(cc2OCc2ccc(C=O)nn2)CCC3)n1
InChIInChI=1S/C22H23FN4O4S2/c1-14(23)10-27(33(29,30)22-24-15(2)13-32-22)20-8-16-4-3-5-17(16)9-21(20)31-12-19-7-6-18(11-28)25-26-19/h6-9,11,13-14H,3-5,10,12H2,1-2H3/t14-/m0/s1
InChIKeyURKMAXKWRGRJMZ-AWEZNQCLSA-N
XLogP3.68
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide (CID 88911048) is N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide is Cc1csc(S(=O)(=O)N(C[C@H](C)F)c2cc3c(cc2OCc2ccc(C=O)nn2)CCC3)n1.
What is the InChIKey of N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide?
The InChIKey is URKMAXKWRGRJMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-14(23)10-27(33(29,30)22-24-15(2)13-32-22)20-8-16-4-3-5-17(16)9-21(20)31-12-19-7-6-18(11-28)25-26-19/h6-9,11,13-14H,3-5,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide?
N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide has a molecular weight of 490.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-fluoropropyl]-N-[6-[(6-formylpyridazin-3-yl)methoxy]-2,3-dihydro-1H-inden-5-yl]-4-methyl-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 88911048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).