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

C21H27N5O2 — CID 134714693

IUPAC3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CN1CCCN(C(=O)CCc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H27N5O2/c1-15-17(16(2)28-24-15)14-25-10-5-11-26(13-12-25)21(27)9-8-20-22-18-6-3-4-7-19(18)23-20/h3-4,6-7H,5,8-14H2,1-2H3,(H,22,23)
InChIKeyOKIBMCGOSNKMQG-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.83
Rot. Bonds5

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

3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134714693) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID134714693
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CN1CCCN(C(=O)CCc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H27N5O2/c1-15-17(16(2)28-24-15)14-25-10-5-11-26(13-12-25)21(27)9-8-20-22-18-6-3-4-7-19(18)23-20/h3-4,6-7H,5,8-14H2,1-2H3,(H,22,23)
InChIKeyOKIBMCGOSNKMQG-UHFFFAOYSA-N
XLogP2.83
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 134714693) is 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1noc(C)c1CN1CCCN(C(=O)CCc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is OKIBMCGOSNKMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-17(16(2)28-24-15)14-25-10-5-11-26(13-12-25)21(27)9-8-20-22-18-6-3-4-7-19(18)23-20/h3-4,6-7H,5,8-14H2,1-2H3,(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 381.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134714693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).