N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide

C19H19F2N3O3S2 — CID 3831618

IUPACN'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
SMILESO=C(CCCC(=O)Nc1ccc2nc(SCC(F)F)sc2c1)NCc1ccco1
InChIInChI=1S/C19H19F2N3O3S2/c20-16(21)11-28-19-24-14-7-6-12(9-15(14)29-19)23-18(26)5-1-4-17(25)22-10-13-3-2-8-27-13/h2-3,6-9,16H,1,4-5,10-11H2,(H,22,25)(H,23,26)
InChIKeyMCELXXPTFMOYAX-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.67
Rot. Bonds10

About N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide

N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide (PubChem CID 3831618) has the molecular formula C19H19F2N3O3S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide.

Molecular Properties

Compound NameN'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
PubChem CID3831618
Molecular FormulaC19H19F2N3O3S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC NameN'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
SMILESO=C(CCCC(=O)Nc1ccc2nc(SCC(F)F)sc2c1)NCc1ccco1
InChIInChI=1S/C19H19F2N3O3S2/c20-16(21)11-28-19-24-14-7-6-12(9-15(14)29-19)23-18(26)5-1-4-17(25)22-10-13-3-2-8-27-13/h2-3,6-9,16H,1,4-5,10-11H2,(H,22,25)(H,23,26)
InChIKeyMCELXXPTFMOYAX-UHFFFAOYSA-N
XLogP4.67
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
CID 3316015
3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 4684578
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 684732
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3789793
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 3803307
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
CID 126142980
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide?
The IUPAC name of N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide (CID 3831618) is N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide.
What is the SMILES notation for N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide?
The canonical SMILES for N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide is O=C(CCCC(=O)Nc1ccc2nc(SCC(F)F)sc2c1)NCc1ccco1.
What is the InChIKey of N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide?
The InChIKey is MCELXXPTFMOYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S2/c20-16(21)11-28-19-24-14-7-6-12(9-15(14)29-19)23-18(26)5-1-4-17(25)22-10-13-3-2-8-27-13/h2-3,6-9,16H,1,4-5,10-11H2,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide?
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide has a molecular weight of 439.51 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide is sourced from PubChem (CID 3831618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).