2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H15F2N3O3S — CID 41108315

IUPAC2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H15F2N3O3S/c23-14-9-16(24)21-19(10-14)31-22(26-21)27(11-15-3-1-2-6-25-15)20(28)8-13-4-5-17-18(7-13)30-12-29-17/h1-7,9-10H,8,11-12H2
InChIKeyNTDZMCQKTVKQHS-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.47
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41108315) has the molecular formula C22H15F2N3O3S and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41108315
Molecular FormulaC22H15F2N3O3S
Molecular Weight439.44 g/mol
Exact Mass439.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H15F2N3O3S/c23-14-9-16(24)21-19(10-14)31-22(26-21)27(11-15-3-1-2-6-25-15)20(28)8-13-4-5-17-18(7-13)30-12-29-17/h1-7,9-10H,8,11-12H2
InChIKeyNTDZMCQKTVKQHS-UHFFFAOYSA-N
XLogP4.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166
2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41107332
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056142
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164
2-(1,3-benzodioxol-5-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108329
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986910
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43987341
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41056122
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41004699
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056156

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41108315) is 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(Cc1ccc2c(c1)OCO2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is NTDZMCQKTVKQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O3S/c23-14-9-16(24)21-19(10-14)31-22(26-21)27(11-15-3-1-2-6-25-15)20(28)8-13-4-5-17-18(7-13)30-12-29-17/h1-7,9-10H,8,11-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 439.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41108315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).