(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C21H20FN3O3S — CID 94858021

IUPAC(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)sc2c1
InChIInChI=1S/C21H20FN3O3S/c1-28-16-8-9-17-18(11-16)29-21(23-17)24-19(26)14-3-2-10-25(12-14)20(27)13-4-6-15(22)7-5-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,24,26)/t14-/m0/s1
InChIKeyNEPOSVUBVZKUBQ-AWEZNQCLSA-N
MW413.47 g/mol
LogP3.93
Rot. Bonds4

About (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 94858021) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID94858021
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)sc2c1
InChIInChI=1S/C21H20FN3O3S/c1-28-16-8-9-17-18(11-16)29-21(23-17)24-19(26)14-3-2-10-25(12-14)20(27)13-4-6-15(22)7-5-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,24,26)/t14-/m0/s1
InChIKeyNEPOSVUBVZKUBQ-AWEZNQCLSA-N
XLogP3.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 30706906
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60521447
3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 17488727
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
1-(4-chlorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17119260
1-(4-chlorobenzoyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 24600025
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 24534942
1-(3,5-dimethylbenzoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46491452
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
(3S)-1-(4-chlorobenzoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 25361437
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
1-[2-(difluoromethoxy)benzoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46416304

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 94858021) is (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is COc1ccc2nc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)sc2c1.
What is the InChIKey of (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is NEPOSVUBVZKUBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-28-16-8-9-17-18(11-16)29-21(23-17)24-19(26)14-3-2-10-25(12-14)20(27)13-4-6-15(22)7-5-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 94858021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).