2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C22H16F3N3O4S — CID 2424164

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16F3N3O4S/c23-22(24,25)13-3-1-4-14(9-13)28-20(30)16-5-2-8-26-21(16)33-11-19(29)27-15-6-7-17-18(10-15)32-12-31-17/h1-10H,11-12H2,(H,27,29)(H,28,30)
InChIKeyCXSHLWZTIOGUPG-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.81
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 2424164) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID2424164
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16F3N3O4S/c23-22(24,25)13-3-1-4-14(9-13)28-20(30)16-5-2-8-26-21(16)33-11-19(29)27-15-6-7-17-18(10-15)32-12-31-17/h1-10H,11-12H2,(H,27,29)(H,28,30)
InChIKeyCXSHLWZTIOGUPG-UHFFFAOYSA-N
XLogP4.81
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
CID 41131010
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 55991388
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55334512
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 4842158
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 43009912
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide
CID 56559347
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6495460
N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 55336592
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 17411906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 2424164) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is CXSHLWZTIOGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4S/c23-22(24,25)13-3-1-4-14(9-13)28-20(30)16-5-2-8-26-21(16)33-11-19(29)27-15-6-7-17-18(10-15)32-12-31-17/h1-10H,11-12H2,(H,27,29)(H,28,30).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 475.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 2424164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).