2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one

C18H22ClN3O2S — CID 119415673

IUPAC2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N1CCCNCC1
InChIInChI=1S/C18H22ClN3O2S/c1-13(18(23)22-9-2-7-20-8-10-22)25-12-17-21-11-16(24-17)14-3-5-15(19)6-4-14/h3-6,11,13,20H,2,7-10,12H2,1H3
InChIKeyWLKSTQGKCRRLHH-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.44
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one (PubChem CID 119415673) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one
PubChem CID119415673
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N1CCCNCC1
InChIInChI=1S/C18H22ClN3O2S/c1-13(18(23)22-9-2-7-20-8-10-22)25-12-17-21-11-16(24-17)14-3-5-15(19)6-4-14/h3-6,11,13,20H,2,7-10,12H2,1H3
InChIKeyWLKSTQGKCRRLHH-UHFFFAOYSA-N
XLogP3.44
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119471229
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
CID 119171906
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119414024
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
CID 119208866
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-(1-cyanocyclopentyl)propanamide
CID 71886139
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butan-1-ol
CID 65416210
N-(1-amino-4-methylpentan-2-yl)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanamide
CID 119586588
1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119415447
5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 99815298
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
CID 119417993
4-chloro-N-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]benzamide;hydrochloride
CID 119418273
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120657241

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one (CID 119415673) is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one is CC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one?
The InChIKey is WLKSTQGKCRRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-13(18(23)22-9-2-7-20-8-10-22)25-12-17-21-11-16(24-17)14-3-5-15(19)6-4-14/h3-6,11,13,20H,2,7-10,12H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one?
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one has a molecular weight of 379.91 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 119415673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).