N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide

C16H30N4OS — CID 109484596

IUPACN-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide
SMILESCCC1CN(/C(=N/C)NCCC(=O)NC2CCCC2)CCS1
InChIInChI=1S/C16H30N4OS/c1-3-14-12-20(10-11-22-14)16(17-2)18-9-8-15(21)19-13-6-4-5-7-13/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21)
InChIKeyNCYHMBWHENPGOU-UHFFFAOYSA-N
MW326.51 g/mol
LogP1.84
Rot. Bonds5

About N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide

N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide (PubChem CID 109484596) has the molecular formula C16H30N4OS and a molecular weight of 326.51 g/mol. Its IUPAC name is N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide
PubChem CID109484596
Molecular FormulaC16H30N4OS
Molecular Weight326.51 g/mol
Exact Mass326.21
IUPAC NameN-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide
SMILESCCC1CN(/C(=N/C)NCCC(=O)NC2CCCC2)CCS1
InChIInChI=1S/C16H30N4OS/c1-3-14-12-20(10-11-22-14)16(17-2)18-9-8-15(21)19-13-6-4-5-7-13/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21)
InChIKeyNCYHMBWHENPGOU-UHFFFAOYSA-N
XLogP1.84
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide (CID 109484596) is N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide is CCC1CN(/C(=N/C)NCCC(=O)NC2CCCC2)CCS1.
What is the InChIKey of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide?
The InChIKey is NCYHMBWHENPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS/c1-3-14-12-20(10-11-22-14)16(17-2)18-9-8-15(21)19-13-6-4-5-7-13/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21).
What are the key properties of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide?
N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide has a molecular weight of 326.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide is sourced from PubChem (CID 109484596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).