2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C23H30N6OS — CID 86892396

IUPAC2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C23H30N6OS/c30-22(28-12-9-27(10-13-28)16-19-6-15-31-18-19)17-26-7-3-8-29(14-11-26)23-24-20-4-1-2-5-21(20)25-23/h1-2,4-6,15,18H,3,7-14,16-17H2,(H,24,25)
InChIKeyNXCANAIOLRGWLI-UHFFFAOYSA-N
MW438.60 g/mol
LogP2.48
Rot. Bonds5

About 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86892396) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID86892396
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C23H30N6OS/c30-22(28-12-9-27(10-13-28)16-19-6-15-31-18-19)17-26-7-3-8-29(14-11-26)23-24-20-4-1-2-5-21(20)25-23/h1-2,4-6,15,18H,3,7-14,16-17H2,(H,24,25)
InChIKeyNXCANAIOLRGWLI-UHFFFAOYSA-N
XLogP2.48
TPSA58.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
2-[[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 95725288
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 86935267
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 94382593
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 86885522
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86892396) is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is NXCANAIOLRGWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c30-22(28-12-9-27(10-13-28)16-19-6-15-31-18-19)17-26-7-3-8-29(14-11-26)23-24-20-4-1-2-5-21(20)25-23/h1-2,4-6,15,18H,3,7-14,16-17H2,(H,24,25).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 438.60 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86892396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).