N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C19H17N5O2S — CID 51129784

IUPACN-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCCn1ccnc1)c1oc2ccccc2c1CSc1ncccn1
InChIInChI=1S/C19H17N5O2S/c25-18(21-9-11-24-10-8-20-13-24)17-15(12-27-19-22-6-3-7-23-19)14-4-1-2-5-16(14)26-17/h1-8,10,13H,9,11-12H2,(H,21,25)
InChIKeyDKGHVGAHTWZSHJ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.14
Rot. Bonds7

About N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 51129784) has the molecular formula C19H17N5O2S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID51129784
Molecular FormulaC19H17N5O2S
Molecular Weight379.44 g/mol
Exact Mass379.11
IUPAC NameN-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCCn1ccnc1)c1oc2ccccc2c1CSc1ncccn1
InChIInChI=1S/C19H17N5O2S/c25-18(21-9-11-24-10-8-20-13-24)17-15(12-27-19-22-6-3-7-23-19)14-4-1-2-5-16(14)26-17/h1-8,10,13H,9,11-12H2,(H,21,25)
InChIKeyDKGHVGAHTWZSHJ-UHFFFAOYSA-N
XLogP3.14
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86972742
N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47084036
N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75452922
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
[(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
5-(chloromethyl)-N-(2-imidazol-1-ylethyl)furan-2-carboxamide
CID 82109593
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-imidazol-1-ylethanamine
CID 60669582
6-bromo-N-(2-imidazol-1-ylethyl)pyridine-2-carboxamide
CID 103889552
N-(2-imidazol-1-ylethyl)-2-(methylamino)benzamide
CID 61375960
N-(2-imidazol-1-ylethyl)-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 127254613
6-fluoro-N-(2-imidazol-1-ylethyl)pyridine-2-carboxamide
CID 115497664

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 51129784) is N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is O=C(NCCn1ccnc1)c1oc2ccccc2c1CSc1ncccn1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is DKGHVGAHTWZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c25-18(21-9-11-24-10-8-20-13-24)17-15(12-27-19-22-6-3-7-23-19)14-4-1-2-5-16(14)26-17/h1-8,10,13H,9,11-12H2,(H,21,25).
What are the key properties of N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51129784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).