(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C21H23N3O4S — CID 51923026

IUPAC(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1ccc(N(Cc2ccco2)C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C21H23N3O4S/c1-14-6-8-17(9-7-14)24(12-18-5-4-10-27-18)20(25)13-29-16(3)21(26)22-19-11-15(2)28-23-19/h4-11,16H,12-13H2,1-3H3,(H,22,23,26)/t16-/m0/s1
InChIKeyMQMLUTYFZIKLBY-INIZCTEOSA-N
MW413.50 g/mol
LogP4.18
Rot. Bonds8

About (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 51923026) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID51923026
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1ccc(N(Cc2ccco2)C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C21H23N3O4S/c1-14-6-8-17(9-7-14)24(12-18-5-4-10-27-18)20(25)13-29-16(3)21(26)22-19-11-15(2)28-23-19/h4-11,16H,12-13H2,1-3H3,(H,22,23,26)/t16-/m0/s1
InChIKeyMQMLUTYFZIKLBY-INIZCTEOSA-N
XLogP4.18
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
(2R)-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9476645
(2S)-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9476646
4-[methyl-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzamide
CID 55903057
2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55454501
N-(furan-2-ylmethyl)-N-(4-methylphenyl)butanamide
CID 60528113
2-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 31470349
3-[acetyl(furan-2-ylmethyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 113118178
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51927010
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
2-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42906269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 51923026) is (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1ccc(N(Cc2ccco2)C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is MQMLUTYFZIKLBY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-6-8-17(9-7-14)24(12-18-5-4-10-27-18)20(25)13-29-16(3)21(26)22-19-11-15(2)28-23-19/h4-11,16H,12-13H2,1-3H3,(H,22,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 51923026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).