5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid

C18H22F2N4O3S — CID 177079711

IUPAC5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
SMILESCN(C)CCN1CC(C(=O)O)CC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C18H22F2N4O3S/c1-23(2)3-4-24-8-10(5-11(9-24)17(26)27)16(25)22-18-21-15-13(20)6-12(19)7-14(15)28-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,26,27)(H,21,22,25)
InChIKeyMODATCKHHYVKAN-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.10
Rot. Bonds6

About 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid

5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid (PubChem CID 177079711) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
PubChem CID177079711
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
SMILESCN(C)CCN1CC(C(=O)O)CC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C18H22F2N4O3S/c1-23(2)3-4-24-8-10(5-11(9-24)17(26)27)16(25)22-18-21-15-13(20)6-12(19)7-14(15)28-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,26,27)(H,21,22,25)
InChIKeyMODATCKHHYVKAN-UHFFFAOYSA-N
XLogP2.10
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
CID 171529930
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 171529970
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[2-(dimethylamino)ethyl]morpholine-2-carboxamide
CID 171529887
1-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 177079750
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide
CID 177079647
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 166871319
4-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 43989038
3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 177079734
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide
CID 171529950

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid (CID 177079711) is 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid is CN(C)CCN1CC(C(=O)O)CC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1.
What is the InChIKey of 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid?
The InChIKey is MODATCKHHYVKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-23(2)3-4-24-8-10(5-11(9-24)17(26)27)16(25)22-18-21-15-13(20)6-12(19)7-14(15)28-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,26,27)(H,21,22,25).
What are the key properties of 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid?
5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 177079711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).