2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C24H30FN5O3S — CID 55976953

IUPAC2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)no1
InChIInChI=1S/C24H30FN5O3S/c1-16-12-22(29-33-16)26-24(32)17(2)34-15-23(31)30(3)11-6-4-5-10-20-14-21(28-27-20)18-8-7-9-19(25)13-18/h7-9,12-14,17H,4-6,10-11,15H2,1-3H3,(H,27,28)(H,26,29,32)
InChIKeyPIBXCDYPOIEGCC-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.44
Rot. Bonds12

About 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 55976953) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID55976953
Molecular FormulaC24H30FN5O3S
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)no1
InChIInChI=1S/C24H30FN5O3S/c1-16-12-22(29-33-16)26-24(32)17(2)34-15-23(31)30(3)11-6-4-5-10-20-14-21(28-27-20)18-8-7-9-19(25)13-18/h7-9,12-14,17H,4-6,10-11,15H2,1-3H3,(H,27,28)(H,26,29,32)
InChIKeyPIBXCDYPOIEGCC-UHFFFAOYSA-N
XLogP4.44
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 55954871
(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51927010
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 55976698
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylpropanamide
CID 55976702
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylpropanamide
CID 55954378
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 40607845
2-[2-[4-(4-fluorophenoxy)butylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43060840
4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid
CID 122021510
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119744612
2-(2-amino-2-oxoethoxy)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylbenzamide
CID 55977088
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55953725
4-[methyl-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzamide
CID 55903057

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 55976953) is 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)C(C)SCC(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)no1.
What is the InChIKey of 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is PIBXCDYPOIEGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-16-12-22(29-33-16)26-24(32)17(2)34-15-23(31)30(3)11-6-4-5-10-20-14-21(28-27-20)18-8-7-9-19(25)13-18/h7-9,12-14,17H,4-6,10-11,15H2,1-3H3,(H,27,28)(H,26,29,32).
What are the key properties of 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 487.60 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 55976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).