methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide

C15H27N5O3S — CID 159425816

IUPACmethanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
SMILESCN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C13H17N3O3S.2CH5N/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2;2*1-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18);2*2H2,1H3/b6-5+;;/t10-;;/m0../s1
InChIKeyLQIJLBVTTBDBNU-VVYNGRBTSA-N
MW357.48 g/mol
LogP-0.67
Rot. Bonds6

About methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide

methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide (PubChem CID 159425816) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide.

Molecular Properties

Compound Namemethanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
PubChem CID159425816
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC Namemethanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
SMILESCN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C13H17N3O3S.2CH5N/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2;2*1-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18);2*2H2,1H3/b6-5+;;/t10-;;/m0../s1
InChIKeyLQIJLBVTTBDBNU-VVYNGRBTSA-N
XLogP-0.67
TPSA153.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide with MolForge

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Related Compounds

(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
CID 58709468
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779
(E)-N-[(1R)-2-hydroxy-1-phenylethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103944452
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 162183869
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9205614
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169

Frequently Asked Questions

What is the IUPAC name of methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
The IUPAC name of methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide (CID 159425816) is methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide.
What is the SMILES notation for methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
The canonical SMILES for methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide is CN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
The InChIKey is LQIJLBVTTBDBNU-VVYNGRBTSA-N. The full InChI is InChI=1S/C13H17N3O3S.2CH5N/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2;2*1-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18);2*2H2,1H3/b6-5+;;/t10-;;/m0../s1.
What are the key properties of methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide has a molecular weight of 357.48 g/mol, XLogP of -0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide is sourced from PubChem (CID 159425816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).