[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone

C19H24FN3O3S — CID 73149647

IUPAC[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CC(O)C(O)C2N=C(Nc3ccc(F)cc3)SC12)N1CCCCC1
InChIInChI=1S/C19H24FN3O3S/c20-11-4-6-12(7-5-11)21-19-22-15-16(25)14(24)10-13(17(15)27-19)18(26)23-8-2-1-3-9-23/h4-7,13-17,24-25H,1-3,8-10H2,(H,21,22)
InChIKeyUWOYEXUTLKMTHF-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.83
Rot. Bonds2

About [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone

[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone (PubChem CID 73149647) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
PubChem CID73149647
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CC(O)C(O)C2N=C(Nc3ccc(F)cc3)SC12)N1CCCCC1
InChIInChI=1S/C19H24FN3O3S/c20-11-4-6-12(7-5-11)21-19-22-15-16(25)14(24)10-13(17(15)27-19)18(26)23-8-2-1-3-9-23/h4-7,13-17,24-25H,1-3,8-10H2,(H,21,22)
InChIKeyUWOYEXUTLKMTHF-UHFFFAOYSA-N
XLogP1.83
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
CID 74736932
1-[(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 162984253
(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162813755
N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74451461
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991433
[4-(4-fluoroanilino)piperidin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110014469
5-(4-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109199047
(4-fluorophenyl)-[1-(2-hydroxycyclopentanecarbonyl)piperidin-3-yl]methanone
CID 110014714
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 30142399
[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
CID 109140675

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone (CID 73149647) is [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone is O=C(C1CC(O)C(O)C2N=C(Nc3ccc(F)cc3)SC12)N1CCCCC1.
What is the InChIKey of [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
The InChIKey is UWOYEXUTLKMTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c20-11-4-6-12(7-5-11)21-19-22-15-16(25)14(24)10-13(17(15)27-19)18(26)23-8-2-1-3-9-23/h4-7,13-17,24-25H,1-3,8-10H2,(H,21,22).
What are the key properties of [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone has a molecular weight of 393.48 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 73149647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).