tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C19H27N3O3S — CID 155672761

IUPACtert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCOc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2S)cc1
InChIInChI=1S/C19H27N3O3S/c1-18(2,3)25-17(23)22-11-9-19(10-12-22)20-15(16(26)21-19)13-5-7-14(24-4)8-6-13/h5-8,16,21,26H,9-12H2,1-4H3
InChIKeyCSQWCBQUCHERMB-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 155672761) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID155672761
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nametert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCOc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2S)cc1
InChIInChI=1S/C19H27N3O3S/c1-18(2,3)25-17(23)22-11-9-19(10-12-22)20-15(16(26)21-19)13-5-7-14(24-4)8-6-13/h5-8,16,21,26H,9-12H2,1-4H3
InChIKeyCSQWCBQUCHERMB-UHFFFAOYSA-N
XLogP3.07
TPSA63.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 155672761) is tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is COc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2S)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is CSQWCBQUCHERMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-18(2,3)25-17(23)22-11-9-19(10-12-22)20-15(16(26)21-19)13-5-7-14(24-4)8-6-13/h5-8,16,21,26H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 155672761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).