[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C17H23N5O3S — CID 25268868

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCCN(c2nc3ccccc3[nH]2)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H23N5O3S/c23-17(22-10-12-26(24,25)13-11-22)21-7-3-6-20(8-9-21)16-18-14-4-1-2-5-15(14)19-16/h1-2,4-5H,3,6-13H2,(H,18,19)
InChIKeyUUXOKNXDCWHMHL-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.93
Rot. Bonds1

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 25268868) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID25268868
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCCN(c2nc3ccccc3[nH]2)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H23N5O3S/c23-17(22-10-12-26(24,25)13-11-22)21-7-3-6-20(8-9-21)16-18-14-4-1-2-5-15(14)19-16/h1-2,4-5H,3,6-13H2,(H,18,19)
InChIKeyUUXOKNXDCWHMHL-UHFFFAOYSA-N
XLogP0.93
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
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]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 86942580
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 86885032
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
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 86885094
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 25268868) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCCN(c2nc3ccccc3[nH]2)CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is UUXOKNXDCWHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c23-17(22-10-12-26(24,25)13-11-22)21-7-3-6-20(8-9-21)16-18-14-4-1-2-5-15(14)19-16/h1-2,4-5H,3,6-13H2,(H,18,19).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 377.47 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 25268868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).