(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide

C18H16ClFN4O3S2 — CID 162523095

IUPAC(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)nc2)C[C@H]1F
InChIInChI=1S/C18H16ClFN4O3S2/c19-17-4-2-12(8-21-17)29(26,27)24-6-5-13(14(20)9-24)18(25)23-11-1-3-16-15(7-11)22-10-28-16/h1-4,7-8,10,13-14H,5-6,9H2,(H,23,25)/t13-,14-/m1/s1
InChIKeyYPIBRWDRZWRLMV-ZIAGYGMSSA-N
MW454.94 g/mol
LogP3.33
Rot. Bonds4

About (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide

(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide (PubChem CID 162523095) has the molecular formula C18H16ClFN4O3S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide
PubChem CID162523095
Molecular FormulaC18H16ClFN4O3S2
Molecular Weight454.94 g/mol
Exact Mass454.03
IUPAC Name(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)nc2)C[C@H]1F
InChIInChI=1S/C18H16ClFN4O3S2/c19-17-4-2-12(8-21-17)29(26,27)24-6-5-13(14(20)9-24)18(25)23-11-1-3-16-15(7-11)22-10-28-16/h1-4,7-8,10,13-14H,5-6,9H2,(H,23,25)/t13-,14-/m1/s1
InChIKeyYPIBRWDRZWRLMV-ZIAGYGMSSA-N
XLogP3.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 162523016
(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide
CID 162522987
(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide
CID 162523062
(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
CID 162522975
N-(1,3-benzothiazol-5-yl)-1-(2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 162522988
(3R)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxamide;methane
CID 163464809
N-(1,3-benzothiazol-5-yl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 131895532
6-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyridine-3-carboxamide
CID 9492793
N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16831300
1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122078635
(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide
CID 89358160
[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 43590367

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide (CID 162523095) is (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide is O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)nc2)C[C@H]1F.
What is the InChIKey of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide?
The InChIKey is YPIBRWDRZWRLMV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S2/c19-17-4-2-12(8-21-17)29(26,27)24-6-5-13(14(20)9-24)18(25)23-11-1-3-16-15(7-11)22-10-28-16/h1-4,7-8,10,13-14H,5-6,9H2,(H,23,25)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide?
(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 162523095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).