[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C20H21N5O2 — CID 110808603

IUPAC[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2[nH]1
InChIInChI=1S/C20H21N5O2/c1-14-22-17-4-3-16(13-18(17)23-14)20(27)25-10-2-9-24(11-12-25)19(26)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3,(H,22,23)
InChIKeyGRRATLWINCPIPL-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.25
Rot. Bonds2

About [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 110808603) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID110808603
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2[nH]1
InChIInChI=1S/C20H21N5O2/c1-14-22-17-4-3-16(13-18(17)23-14)20(27)25-10-2-9-24(11-12-25)19(26)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3,(H,22,23)
InChIKeyGRRATLWINCPIPL-UHFFFAOYSA-N
XLogP2.25
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

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
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110692487
3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814711
(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
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 110808603) is [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2[nH]1.
What is the InChIKey of [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is GRRATLWINCPIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-22-17-4-3-16(13-18(17)23-14)20(27)25-10-2-9-24(11-12-25)19(26)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3,(H,22,23).
What are the key properties of [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 363.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110808603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).