tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate

C18H22N2O4S — CID 119033591

IUPACtert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN1C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-16(22)13-6-4-5-9-20(13)15(21)11-7-8-12-14(10-11)23-17(25)19-12/h7-8,10,13H,4-6,9H2,1-3H3,(H,19,25)
InChIKeyHXTBUIAJLXRGSV-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate

tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate (PubChem CID 119033591) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate
PubChem CID119033591
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nametert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN1C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-16(22)13-6-4-5-9-20(13)15(21)11-7-8-12-14(10-11)23-17(25)19-12/h7-8,10,13H,4-6,9H2,1-3H3,(H,19,25)
InChIKeyHXTBUIAJLXRGSV-UHFFFAOYSA-N
XLogP3.83
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 99813188
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 80999359
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 95931355
tert-butyl 1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 122156570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate (CID 119033591) is tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCCN1C(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate?
The InChIKey is HXTBUIAJLXRGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)24-16(22)13-6-4-5-9-20(13)15(21)11-7-8-12-14(10-11)23-17(25)19-12/h7-8,10,13H,4-6,9H2,1-3H3,(H,19,25).
What are the key properties of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate?
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 119033591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).