[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone

C25H32ClN5O3 — CID 95751693

IUPAC[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone
SMILESCc1cc(OCn2ccc(C(=O)N3CCCN(Cc4ncc(C(C)(C)C)o4)CC3)n2)ccc1Cl
InChIInChI=1S/C25H32ClN5O3/c1-18-14-19(6-7-20(18)26)33-17-31-11-8-21(28-31)24(32)30-10-5-9-29(12-13-30)16-23-27-15-22(34-23)25(2,3)4/h6-8,11,14-15H,5,9-10,12-13,16-17H2,1-4H3
InChIKeyIBPLTXHXZJBMIF-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.52
Rot. Bonds6

About [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 95751693) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID95751693
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone
SMILESCc1cc(OCn2ccc(C(=O)N3CCCN(Cc4ncc(C(C)(C)C)o4)CC3)n2)ccc1Cl
InChIInChI=1S/C25H32ClN5O3/c1-18-14-19(6-7-20(18)26)33-17-31-11-8-21(28-31)24(32)30-10-5-9-29(12-13-30)16-23-27-15-22(34-23)25(2,3)4/h6-8,11,14-15H,5,9-10,12-13,16-17H2,1-4H3
InChIKeyIBPLTXHXZJBMIF-UHFFFAOYSA-N
XLogP4.52
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone with MolForge

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Related Compounds

[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
CID 95751681
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 95751637
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 95751752
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 4863104

Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone (CID 95751693) is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone is Cc1cc(OCn2ccc(C(=O)N3CCCN(Cc4ncc(C(C)(C)C)o4)CC3)n2)ccc1Cl.
What is the InChIKey of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is IBPLTXHXZJBMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-18-14-19(6-7-20(18)26)33-17-31-11-8-21(28-31)24(32)30-10-5-9-29(12-13-30)16-23-27-15-22(34-23)25(2,3)4/h6-8,11,14-15H,5,9-10,12-13,16-17H2,1-4H3.
What are the key properties of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone?
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 486.02 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 95751693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).