[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone

C24H26FN3OS2 — CID 178004074

IUPAC[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
SMILESCC1(CC2(F)CCN(C(=O)c3ccc(NSc4cccc5scnc45)cc3)CC2)CC1
InChIInChI=1S/C24H26FN3OS2/c1-23(9-10-23)15-24(25)11-13-28(14-12-24)22(29)17-5-7-18(8-6-17)27-31-20-4-2-3-19-21(20)26-16-30-19/h2-8,16,27H,9-15H2,1H3
InChIKeyPQWUJBIQCPHRPW-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.55
Rot. Bonds6

About [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone

[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone (PubChem CID 178004074) has the molecular formula C24H26FN3OS2 and a molecular weight of 455.62 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
PubChem CID178004074
Molecular FormulaC24H26FN3OS2
Molecular Weight455.62 g/mol
Exact Mass455.15
IUPAC Name[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
SMILESCC1(CC2(F)CCN(C(=O)c3ccc(NSc4cccc5scnc45)cc3)CC2)CC1
InChIInChI=1S/C24H26FN3OS2/c1-23(9-10-23)15-24(25)11-13-28(14-12-24)22(29)17-5-7-18(8-6-17)27-31-20-4-2-3-19-21(20)26-16-30-19/h2-8,16,27H,9-15H2,1H3
InChIKeyPQWUJBIQCPHRPW-UHFFFAOYSA-N
XLogP6.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
CID 146582836
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
CID 144700060
[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582572
[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 144699607
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
CID 144699568
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
CID 146582631

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone (CID 178004074) is [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone is CC1(CC2(F)CCN(C(=O)c3ccc(NSc4cccc5scnc45)cc3)CC2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone?
The InChIKey is PQWUJBIQCPHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS2/c1-23(9-10-23)15-24(25)11-13-28(14-12-24)22(29)17-5-7-18(8-6-17)27-31-20-4-2-3-19-21(20)26-16-30-19/h2-8,16,27H,9-15H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone?
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone has a molecular weight of 455.62 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 178004074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).