2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid

C13H21N3O3S — CID 81337385

IUPAC2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCCN1CCOCC1
InChIInChI=1S/C13H21N3O3S/c1-11-9-14-13(20-10-12(17)18)16(11)4-2-3-15-5-7-19-8-6-15/h9H,2-8,10H2,1H3,(H,17,18)
InChIKeyCZYZEPMTPKHCJT-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.09
Rot. Bonds7

About 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337385) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337385
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCCN1CCOCC1
InChIInChI=1S/C13H21N3O3S/c1-11-9-14-13(20-10-12(17)18)16(11)4-2-3-15-5-7-19-8-6-15/h9H,2-8,10H2,1H3,(H,17,18)
InChIKeyCZYZEPMTPKHCJT-UHFFFAOYSA-N
XLogP1.09
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[1-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336707
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
3,6-dimethyl-1-(4-morpholin-4-ylbutyl)pyrimidine-2,4-dione;oxalic acid
CID 90486333
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid (CID 81337385) is 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CCCN1CCOCC1.
What is the InChIKey of 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is CZYZEPMTPKHCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-11-9-14-13(20-10-12(17)18)16(11)4-2-3-15-5-7-19-8-6-15/h9H,2-8,10H2,1H3,(H,17,18).
What are the key properties of 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 299.40 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).