4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide

C17H21ClN4O2 — CID 18144051

IUPAC4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)no1
InChIInChI=1S/C17H21ClN4O2/c1-13-11-16(20-24-13)19-17(23)22-8-2-7-21(9-10-22)12-14-3-5-15(18)6-4-14/h3-6,11H,2,7-10,12H2,1H3,(H,19,20,23)
InChIKeyDKIKQZCFXJSADK-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.38
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide

4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide (PubChem CID 18144051) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
PubChem CID18144051
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)no1
InChIInChI=1S/C17H21ClN4O2/c1-13-11-16(20-24-13)19-17(23)22-8-2-7-21(9-10-22)12-14-3-5-15(18)6-4-14/h3-6,11H,2,7-10,12H2,1H3,(H,19,20,23)
InChIKeyDKIKQZCFXJSADK-UHFFFAOYSA-N
XLogP3.38
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113112990
4-[2-(4-methoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 47082324
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30664497
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 36855004
4-[(4-chlorophenyl)methyl]-N-(2,5-dimethylpyrazol-3-yl)piperazine-1-carboxamide
CID 138041503
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
4-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113107875
4-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24612351
2-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 35321083
1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109002094
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide (CID 18144051) is 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide is Cc1cc(NC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)no1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is DKIKQZCFXJSADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-13-11-16(20-24-13)19-17(23)22-8-2-7-21(9-10-22)12-14-3-5-15(18)6-4-14/h3-6,11H,2,7-10,12H2,1H3,(H,19,20,23).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 18144051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).