N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide

C18H24F2N4OS — CID 171529950

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide
SMILESCCCC(C(=O)Nc1nc2c(F)cc(F)cc2s1)N(C)C1CCN(C)C1
InChIInChI=1S/C18H24F2N4OS/c1-4-5-14(24(3)12-6-7-23(2)10-12)17(25)22-18-21-16-13(20)8-11(19)9-15(16)26-18/h8-9,12,14H,4-7,10H2,1-3H3,(H,21,22,25)
InChIKeyPUNIRTSGDWHXQF-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.32
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide (PubChem CID 171529950) has the molecular formula C18H24F2N4OS and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide
PubChem CID171529950
Molecular FormulaC18H24F2N4OS
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide
SMILESCCCC(C(=O)Nc1nc2c(F)cc(F)cc2s1)N(C)C1CCN(C)C1
InChIInChI=1S/C18H24F2N4OS/c1-4-5-14(24(3)12-6-7-23(2)10-12)17(25)22-18-21-16-13(20)8-11(19)9-15(16)26-18/h8-9,12,14H,4-7,10H2,1-3H3,(H,21,22,25)
InChIKeyPUNIRTSGDWHXQF-UHFFFAOYSA-N
XLogP3.32
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
(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)-2-(N-methylanilino)butanamide
CID 171529922
4-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 43989038
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
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)-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
5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
CID 177079711
methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
CID 171529837
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 166871319

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide (CID 171529950) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide is CCCC(C(=O)Nc1nc2c(F)cc(F)cc2s1)N(C)C1CCN(C)C1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide?
The InChIKey is PUNIRTSGDWHXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4OS/c1-4-5-14(24(3)12-6-7-23(2)10-12)17(25)22-18-21-16-13(20)8-11(19)9-15(16)26-18/h8-9,12,14H,4-7,10H2,1-3H3,(H,21,22,25).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide has a molecular weight of 382.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide is sourced from PubChem (CID 171529950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).