1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid

C18H19FN4O4S2 — CID 87420182

IUPAC1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid
SMILESO=C(Nc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)O)cccc21
InChIInChI=1S/C18H19FN4O4S2/c19-16-10-20-18(28-16)22-17(24)14(8-11-4-6-27-7-5-11)23-13-2-1-3-15(29(25)26)12(13)9-21-23/h1-3,9-11,14H,4-8H2,(H,25,26)(H,20,22,24)
InChIKeyARWCQUSRHKUONC-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.21
Rot. Bonds6

About 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid

1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid (PubChem CID 87420182) has the molecular formula C18H19FN4O4S2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid.

Molecular Properties

Compound Name1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid
PubChem CID87420182
Molecular FormulaC18H19FN4O4S2
Molecular Weight438.51 g/mol
Exact Mass438.08
IUPAC Name1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid
SMILESO=C(Nc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)O)cccc21
InChIInChI=1S/C18H19FN4O4S2/c19-16-10-20-18(28-16)22-17(24)14(8-11-4-6-27-7-5-11)23-13-2-1-3-15(29(25)26)12(13)9-21-23/h1-3,9-11,14H,4-8H2,(H,25,26)(H,20,22,24)
InChIKeyARWCQUSRHKUONC-UHFFFAOYSA-N
XLogP3.21
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 56968094
(2S)-N-(5-fluoro-1,3-thiazol-2-yl)-2-methyl-3-(oxan-4-yl)propanamide
CID 143895910
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157477587
3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162081657
(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 158776974
(2R)-2-[4-(3-fluorophenyl)sulfonyl-6-methyl-2-oxo-1H-pyridin-3-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 87418132
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
CID 87334081
(2R)-2-[4-(3-chlorophenyl)sulfonyl-6-methyl-2-oxo-1H-pyridin-3-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 87418356
2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 143895903
6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
CID 161437252

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid?
The IUPAC name of 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid (CID 87420182) is 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid.
What is the SMILES notation for 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid?
The canonical SMILES for 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid is O=C(Nc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)O)cccc21.
What is the InChIKey of 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid?
The InChIKey is ARWCQUSRHKUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S2/c19-16-10-20-18(28-16)22-17(24)14(8-11-4-6-27-7-5-11)23-13-2-1-3-15(29(25)26)12(13)9-21-23/h1-3,9-11,14H,4-8H2,(H,25,26)(H,20,22,24).
What are the key properties of 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid?
1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid has a molecular weight of 438.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid is sourced from PubChem (CID 87420182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).