1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one

C20H23BrN4OS — CID 86885032

IUPAC1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
SMILESO=C(CCCc1ccc(Br)s1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H23BrN4OS/c21-18-10-9-15(27-18)5-3-8-19(26)24-11-4-12-25(14-13-24)20-22-16-6-1-2-7-17(16)23-20/h1-2,6-7,9-10H,3-5,8,11-14H2,(H,22,23)
InChIKeyXZVPWPIOGYIMIS-UHFFFAOYSA-N
MW447.40 g/mol
LogP4.45
Rot. Bonds5

About 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one (PubChem CID 86885032) has the molecular formula C20H23BrN4OS and a molecular weight of 447.40 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
PubChem CID86885032
Molecular FormulaC20H23BrN4OS
Molecular Weight447.40 g/mol
Exact Mass446.08
IUPAC Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
SMILESO=C(CCCc1ccc(Br)s1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H23BrN4OS/c21-18-10-9-15(27-18)5-3-8-19(26)24-11-4-12-25(14-13-24)20-22-16-6-1-2-7-17(16)23-20/h1-2,6-7,9-10H,3-5,8,11-14H2,(H,22,23)
InChIKeyXZVPWPIOGYIMIS-UHFFFAOYSA-N
XLogP4.45
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one with MolForge

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56566039
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86937491
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
CID 115277162
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86892396
(3R)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 97331869
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone
CID 86896688
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one (CID 86885032) is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one is O=C(CCCc1ccc(Br)s1)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
The InChIKey is XZVPWPIOGYIMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4OS/c21-18-10-9-15(27-18)5-3-8-19(26)24-11-4-12-25(14-13-24)20-22-16-6-1-2-7-17(16)23-20/h1-2,6-7,9-10H,3-5,8,11-14H2,(H,22,23).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one has a molecular weight of 447.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one is sourced from PubChem (CID 86885032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).