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

C18H22N2O4S — CID 102561604

IUPACtert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)C1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-16(22)12-5-4-8-20(10-12)15(21)11-6-7-13-14(9-11)23-17(25)19-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,19,25)
InChIKeyJIUPXGPKTVNNNC-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.68
Rot. Bonds2

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

tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate (PubChem CID 102561604) 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-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
PubChem CID102561604
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nametert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)C1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-16(22)12-5-4-8-20(10-12)15(21)11-6-7-13-14(9-11)23-17(25)19-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,19,25)
InChIKeyJIUPXGPKTVNNNC-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-2-carboxylate
CID 119033591
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 99813188
2,2-dimethyl-N-[[1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 102558752
[(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
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 100617247
tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641244
tert-butyl (3R)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641243
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99631742
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate (CID 102561604) is tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate is CC(C)(C)OC(=O)C1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)C1.
What is the InChIKey of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is JIUPXGPKTVNNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)24-16(22)12-5-4-8-20(10-12)15(21)11-6-7-13-14(9-11)23-17(25)19-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,19,25).
What are the key properties of tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate?
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.68, 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-3-carboxylate is sourced from PubChem (CID 102561604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).