2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C13H22N4O3S — CID 119434077

IUPAC2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCNCCCNC(=O)CSC(C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C13H22N4O3S/c1-9-7-11(17-20-9)16-13(19)10(2)21-8-12(18)15-6-4-5-14-3/h7,10,14H,4-6,8H2,1-3H3,(H,15,18)(H,16,17,19)
InChIKeyFJWMQCJZLQXDHB-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.77
Rot. Bonds9

About 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 119434077) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID119434077
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCNCCCNC(=O)CSC(C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C13H22N4O3S/c1-9-7-11(17-20-9)16-13(19)10(2)21-8-12(18)15-6-4-5-14-3/h7,10,14H,4-6,8H2,1-3H3,(H,15,18)(H,16,17,19)
InChIKeyFJWMQCJZLQXDHB-UHFFFAOYSA-N
XLogP0.77
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119509355
2-[2-[4-(4-fluorophenoxy)butylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43060840
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045
(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40714205
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
(2R)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40600148
(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7959640
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylpropanamide
CID 134056503
2-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119529575
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide
CID 43066957

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 119434077) is 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is CNCCCNC(=O)CSC(C)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is FJWMQCJZLQXDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-9-7-11(17-20-9)16-13(19)10(2)21-8-12(18)15-6-4-5-14-3/h7,10,14H,4-6,8H2,1-3H3,(H,15,18)(H,16,17,19).
What are the key properties of 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 314.41 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 119434077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).