(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

C21H27N5O2 — CID 137337221

IUPAC(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(Cc4cc(C(C)C)on4)CC3)cc2[nH]1
InChIInChI=1S/C21H27N5O2/c1-14(2)20-12-17(24-28-20)13-25-7-4-8-26(10-9-25)21(27)16-5-6-18-19(11-16)23-15(3)22-18/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,22,23)
InChIKeyWDDMGGKDTUFWPF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.33
Rot. Bonds4

About (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137337221) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID137337221
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(Cc4cc(C(C)C)on4)CC3)cc2[nH]1
InChIInChI=1S/C21H27N5O2/c1-14(2)20-12-17(24-28-20)13-25-7-4-8-26(10-9-25)21(27)16-5-6-18-19(11-16)23-15(3)22-18/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,22,23)
InChIKeyWDDMGGKDTUFWPF-UHFFFAOYSA-N
XLogP3.33
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813696
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (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) is (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCCN(Cc4cc(C(C)C)on4)CC3)cc2[nH]1.
What is the InChIKey of (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WDDMGGKDTUFWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14(2)20-12-17(24-28-20)13-25-7-4-8-26(10-9-25)21(27)16-5-6-18-19(11-16)23-15(3)22-18/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,22,23).
What are the key properties of (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137337221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).