N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C21H19N5O2S — CID 75452922

IUPACN-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(C)c1cccc(NC(=O)c2oc3ccccc3c2CSc2ncccn2)n1
InChIInChI=1S/C21H19N5O2S/c1-26(2)18-10-5-9-17(24-18)25-20(27)19-15(13-29-21-22-11-6-12-23-21)14-7-3-4-8-16(14)28-19/h3-12H,13H2,1-2H3,(H,24,25,27)
InChIKeyFFECHXWWLPLDDW-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.23
Rot. Bonds6

About N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 75452922) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID75452922
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(C)c1cccc(NC(=O)c2oc3ccccc3c2CSc2ncccn2)n1
InChIInChI=1S/C21H19N5O2S/c1-26(2)18-10-5-9-17(24-18)25-20(27)19-15(13-29-21-22-11-6-12-23-21)14-7-3-4-8-16(14)28-19/h3-12H,13H2,1-2H3,(H,24,25,27)
InChIKeyFFECHXWWLPLDDW-UHFFFAOYSA-N
XLogP4.23
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47084036
N-(6-methyl-2-pyridinyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 39946412
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86972742
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 52536227
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 63581845
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 52908558
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 8871580
3-(methylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17460072
N-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 18281785

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 75452922) is N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is CN(C)c1cccc(NC(=O)c2oc3ccccc3c2CSc2ncccn2)n1.
What is the InChIKey of N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is FFECHXWWLPLDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-26(2)18-10-5-9-17(24-18)25-20(27)19-15(13-29-21-22-11-6-12-23-21)14-7-3-4-8-16(14)28-19/h3-12H,13H2,1-2H3,(H,24,25,27).
What are the key properties of N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 75452922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).