5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C16H20N6O3S — CID 129329285

IUPAC5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H20N6O3S/c1-2-21-7-8-22(10-14(21)15-17-5-6-18-15)26(24,25)11-3-4-12-13(9-11)20-16(23)19-12/h3-6,9,14H,2,7-8,10H2,1H3,(H,17,18)(H2,19,20,23)/t14-/m0/s1
InChIKeyDWLHBYWIHSHWQH-AWEZNQCLSA-N
MW376.44 g/mol
LogP0.65
Rot. Bonds4

About 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 129329285) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID129329285
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H20N6O3S/c1-2-21-7-8-22(10-14(21)15-17-5-6-18-15)26(24,25)11-3-4-12-13(9-11)20-16(23)19-12/h3-6,9,14H,2,7-8,10H2,1H3,(H,17,18)(H2,19,20,23)/t14-/m0/s1
InChIKeyDWLHBYWIHSHWQH-AWEZNQCLSA-N
XLogP0.65
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 129329285) is 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is CCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ncc[nH]1.
What is the InChIKey of 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DWLHBYWIHSHWQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-2-21-7-8-22(10-14(21)15-17-5-6-18-15)26(24,25)11-3-4-12-13(9-11)20-16(23)19-12/h3-6,9,14H,2,7-8,10H2,1H3,(H,17,18)(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 376.44 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 129329285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).