(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone

C16H22N4O3S — CID 110810124

IUPAC(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc(C)[nH]c3c2)CC1
InChIInChI=1S/C16H22N4O3S/c1-3-24(22,23)20-8-4-7-19(9-10-20)16(21)13-5-6-14-15(11-13)18-12(2)17-14/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyGTKGMLNIWDKPQF-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.37
Rot. Bonds3

About (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 110810124) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID110810124
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc(C)[nH]c3c2)CC1
InChIInChI=1S/C16H22N4O3S/c1-3-24(22,23)20-8-4-7-19(9-10-20)16(21)13-5-6-14-15(11-13)18-12(2)17-14/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyGTKGMLNIWDKPQF-UHFFFAOYSA-N
XLogP1.37
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813696
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137337221
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110692487

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 110810124) is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc(C)[nH]c3c2)CC1.
What is the InChIKey of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is GTKGMLNIWDKPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-3-24(22,23)20-8-4-7-19(9-10-20)16(21)13-5-6-14-15(11-13)18-12(2)17-14/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18).
What are the key properties of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone?
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 350.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 110810124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).