1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone

C22H25N3O2S2 — CID 86873498

IUPAC1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
SMILESCc1ccc(N2CCCN(C(=O)CSCc3cc(-c4cccs4)on3)CC2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-17-5-7-19(8-6-17)24-9-3-10-25(12-11-24)22(26)16-28-15-18-14-20(27-23-18)21-4-2-13-29-21/h2,4-8,13-14H,3,9-12,15-16H2,1H3
InChIKeyBXVBFRPBWAFYFU-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone

1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone (PubChem CID 86873498) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
PubChem CID86873498
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
SMILESCc1ccc(N2CCCN(C(=O)CSCc3cc(-c4cccs4)on3)CC2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-17-5-7-19(8-6-17)24-9-3-10-25(12-11-24)22(26)16-28-15-18-14-20(27-23-18)21-4-2-13-29-21/h2,4-8,13-14H,3,9-12,15-16H2,1H3
InChIKeyBXVBFRPBWAFYFU-UHFFFAOYSA-N
XLogP4.68
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 86905128
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 86873492
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 49014043
2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86950107
4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 99812567
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]ethanone
CID 20906358
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 4292802
1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)ethanone
CID 142843206
N-pyridin-4-yl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 49016833
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-methylphenyl)acetate
CID 8972367
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9089198

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone (CID 86873498) is 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone is Cc1ccc(N2CCCN(C(=O)CSCc3cc(-c4cccs4)on3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
The InChIKey is BXVBFRPBWAFYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-17-5-7-19(8-6-17)24-9-3-10-25(12-11-24)22(26)16-28-15-18-14-20(27-23-18)21-4-2-13-29-21/h2,4-8,13-14H,3,9-12,15-16H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone has a molecular weight of 427.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 86873498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).