1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate

C22H18N6O4S2 — CID 144533324

IUPAC1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(C#Cc2nc3c(s2)OS2=C(O)C4(CC4)C2=N3)nnn1C)c1ccccc1
InChIInChI=1S/C22H18N6O4S2/c1-12(13-6-4-3-5-7-13)31-21(30)25-17-14(26-27-28(17)2)8-9-15-23-16-18(33-15)32-34-19(24-16)22(10-11-22)20(34)29/h3-7,12,29H,10-11H2,1-2H3,(H,25,30)
InChIKeyXOWJCJHZUACOFX-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.07
Rot. Bonds3

About 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate

1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 144533324) has the molecular formula C22H18N6O4S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate
PubChem CID144533324
Molecular FormulaC22H18N6O4S2
Molecular Weight494.56 g/mol
Exact Mass494.08
IUPAC Name1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(C#Cc2nc3c(s2)OS2=C(O)C4(CC4)C2=N3)nnn1C)c1ccccc1
InChIInChI=1S/C22H18N6O4S2/c1-12(13-6-4-3-5-7-13)31-21(30)25-17-14(26-27-28(17)2)8-9-15-23-16-18(33-15)32-34-19(24-16)22(10-11-22)20(34)29/h3-7,12,29H,10-11H2,1-2H3,(H,25,30)
InChIKeyXOWJCJHZUACOFX-UHFFFAOYSA-N
XLogP4.07
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Related Compounds

1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 89448720
1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
CID 123639014
[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
CID 144672141
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 144533755
1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298746
1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 123537552
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
CID 90299017
1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298244
1-[2-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90299126
1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298836

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate (CID 144533324) is 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate is CC(OC(=O)Nc1c(C#Cc2nc3c(s2)OS2=C(O)C4(CC4)C2=N3)nnn1C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is XOWJCJHZUACOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S2/c1-12(13-6-4-3-5-7-13)31-21(30)25-17-14(26-27-28(17)2)8-9-15-23-16-18(33-15)32-34-19(24-16)22(10-11-22)20(34)29/h3-7,12,29H,10-11H2,1-2H3,(H,25,30).
What are the key properties of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate?
1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 494.56 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 144533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).