N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

C20H27N5O3S — CID 73400994

IUPACN-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
SMILESCSCCC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1
InChIInChI=1S/C20H27N5O3S/c1-29-12-8-16(18(26)21-13-14-5-4-11-28-14)23-20(27)25-10-9-24-17-7-3-2-6-15(17)22-19(24)25/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)(H,23,27)
InChIKeyKKJUPXJSZWVQPR-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.98
Rot. Bonds7

About N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide (PubChem CID 73400994) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
PubChem CID73400994
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
SMILESCSCCC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1
InChIInChI=1S/C20H27N5O3S/c1-29-12-8-16(18(26)21-13-14-5-4-11-28-14)23-20(27)25-10-9-24-17-7-3-2-6-15(17)22-19(24)25/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)(H,23,27)
InChIKeyKKJUPXJSZWVQPR-UHFFFAOYSA-N
XLogP1.98
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73400196
N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78530144
2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoic acid
CID 47001220
1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
CID 3620956
N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 7504100
(2R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoic acid
CID 92506559
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92869820
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 8016047
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191663
(2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 93472923
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 25313534

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide (CID 73400994) is N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide is CSCCC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is KKJUPXJSZWVQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-29-12-8-16(18(26)21-13-14-5-4-11-28-14)23-20(27)25-10-9-24-17-7-3-2-6-15(17)22-19(24)25/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)(H,23,27).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?
N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 73400994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).