4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide

C20H16F2N4O4S — CID 11597486

IUPAC4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C20H16F2N4O4S/c1-23-18(27)14-8-11(4-6-24-14)10-25-13-5-7-31-17(13)19(28)26-12-2-3-15-16(9-12)30-20(21,22)29-15/h2-9,25H,10H2,1H3,(H,23,27)(H,26,28)
InChIKeyCXDOYTGMCAHUID-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.69
Rot. Bonds6

About 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide

4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 11597486) has the molecular formula C20H16F2N4O4S and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide
PubChem CID11597486
Molecular FormulaC20H16F2N4O4S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC Name4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C20H16F2N4O4S/c1-23-18(27)14-8-11(4-6-24-14)10-25-13-5-7-31-17(13)19(28)26-12-2-3-15-16(9-12)30-20(21,22)29-15/h2-9,25H,10H2,1H3,(H,23,27)(H,26,28)
InChIKeyCXDOYTGMCAHUID-UHFFFAOYSA-N
XLogP3.69
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide (CID 11597486) is 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CNc2ccsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CXDOYTGMCAHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4S/c1-23-18(27)14-8-11(4-6-24-14)10-25-13-5-7-31-17(13)19(28)26-12-2-3-15-16(9-12)30-20(21,22)29-15/h2-9,25H,10H2,1H3,(H,23,27)(H,26,28).
What are the key properties of 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide?
4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]thiophen-3-yl]amino]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11597486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).