(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C18H22FN3O3S — CID 51927010

IUPAC(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)no1
InChIInChI=1S/C18H22FN3O3S/c1-11-9-16(21-25-11)20-18(24)13(3)26-10-17(23)22(4)12(2)14-5-7-15(19)8-6-14/h5-9,12-13H,10H2,1-4H3,(H,20,21,24)/t12-,13+/m1/s1
InChIKeyIULIRERMFUJSTK-OLZOCXBDSA-N
MW379.46 g/mol
LogP3.40
Rot. Bonds7

About (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 51927010) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID51927010
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)no1
InChIInChI=1S/C18H22FN3O3S/c1-11-9-16(21-25-11)20-18(24)13(3)26-10-17(23)22(4)12(2)14-5-7-15(19)8-6-14/h5-9,12-13H,10H2,1-4H3,(H,20,21,24)/t12-,13+/m1/s1
InChIKeyIULIRERMFUJSTK-OLZOCXBDSA-N
XLogP3.40
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 134021342
[(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-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 94038397
4-[methyl-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzamide
CID 55903057
2-[2-[4-(4-fluorophenoxy)butylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43060840
2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55454501
2-[2-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46528861
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
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
(2R)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40600148
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 51927010) is (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)no1.
What is the InChIKey of (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is IULIRERMFUJSTK-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-11-9-16(21-25-11)20-18(24)13(3)26-10-17(23)22(4)12(2)14-5-7-15(19)8-6-14/h5-9,12-13H,10H2,1-4H3,(H,20,21,24)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 379.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 51927010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).