2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone

C22H21ClN4O4S — CID 25330706

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H21ClN4O4S/c23-14-5-6-15-16(11-14)25-22(24-15)32-13-20(28)26-7-9-27(10-8-26)21(29)19-12-30-17-3-1-2-4-18(17)31-19/h1-6,11,19H,7-10,12-13H2,(H,24,25)/t19-/m1/s1
InChIKeyCNQKAIHXTOUYDU-LJQANCHMSA-N
MW472.95 g/mol
LogP2.82
Rot. Bonds4

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 25330706) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID25330706
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H21ClN4O4S/c23-14-5-6-15-16(11-14)25-22(24-15)32-13-20(28)26-7-9-27(10-8-26)21(29)19-12-30-17-3-1-2-4-18(17)31-19/h1-6,11,19H,7-10,12-13H2,(H,24,25)/t19-/m1/s1
InChIKeyCNQKAIHXTOUYDU-LJQANCHMSA-N
XLogP2.82
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone (CID 25330706) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone is O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is CNQKAIHXTOUYDU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c23-14-5-6-15-16(11-14)25-22(24-15)32-13-20(28)26-7-9-27(10-8-26)21(29)19-12-30-17-3-1-2-4-18(17)31-19/h1-6,11,19H,7-10,12-13H2,(H,24,25)/t19-/m1/s1.
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 472.95 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25330706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).