2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

C18H25N3O5S — CID 48941722

IUPAC2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)C(C)N(C)CCCOc2cccc(S(C)(=O)=O)c2)on1
InChIInChI=1S/C18H25N3O5S/c1-13-11-17(26-20-13)19-18(22)14(2)21(3)9-6-10-25-15-7-5-8-16(12-15)27(4,23)24/h5,7-8,11-12,14H,6,9-10H2,1-4H3,(H,19,22)
InChIKeyDDOLTHWBMDUFAB-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.11
Rot. Bonds9

About 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (PubChem CID 48941722) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
PubChem CID48941722
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)C(C)N(C)CCCOc2cccc(S(C)(=O)=O)c2)on1
InChIInChI=1S/C18H25N3O5S/c1-13-11-17(26-20-13)19-18(22)14(2)21(3)9-6-10-25-15-7-5-8-16(12-15)27(4,23)24/h5,7-8,11-12,14H,6,9-10H2,1-4H3,(H,19,22)
InChIKeyDDOLTHWBMDUFAB-UHFFFAOYSA-N
XLogP2.11
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46508622
(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide
CID 95344181
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
(2R)-2-[(2-bromophenyl)methyl-methylamino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 94589884
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
(2R)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 36969125
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 71983485
2-[methyl(3-phenoxypropyl)amino]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55680404
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The IUPAC name of 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (CID 48941722) is 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The canonical SMILES for 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is Cc1cc(NC(=O)C(C)N(C)CCCOc2cccc(S(C)(=O)=O)c2)on1.
What is the InChIKey of 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The InChIKey is DDOLTHWBMDUFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-13-11-17(26-20-13)19-18(22)14(2)21(3)9-6-10-25-15-7-5-8-16(12-15)27(4,23)24/h5,7-8,11-12,14H,6,9-10H2,1-4H3,(H,19,22).
What are the key properties of 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide has a molecular weight of 395.48 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 48941722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).