2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

C21H37N5OS — CID 111593999

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C21H37N5OS/c1-5-22-19(24-15-18-23-14-17(27-18)20(2,3)4)25-16-21(8-6-7-9-21)26-10-12-28-13-11-26/h14H,5-13,15-16H2,1-4H3,(H2,22,24,25)
InChIKeySGQPBGIHAZWFFO-UHFFFAOYSA-N
MW407.63 g/mol
LogP3.39
Rot. Bonds6

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (PubChem CID 111593999) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
PubChem CID111593999
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C21H37N5OS/c1-5-22-19(24-15-18-23-14-17(27-18)20(2,3)4)25-16-21(8-6-7-9-21)26-10-12-28-13-11-26/h14H,5-13,15-16H2,1-4H3,(H2,22,24,25)
InChIKeySGQPBGIHAZWFFO-UHFFFAOYSA-N
XLogP3.39
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470743
1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939351
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111592419
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111595836
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111595641
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111716285
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111594671
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111595320
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111593792
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111592642

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (CID 111593999) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The InChIKey is SGQPBGIHAZWFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-5-22-19(24-15-18-23-14-17(27-18)20(2,3)4)25-16-21(8-6-7-9-21)26-10-12-28-13-11-26/h14H,5-13,15-16H2,1-4H3,(H2,22,24,25).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine has a molecular weight of 407.63 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111593999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).