9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane

C29H39N5OS — CID 142573404

IUPAC9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
SMILESCCn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OC)CC3)nnc1-c1ccccc1
InChIInChI=1S/C29H39N5OS/c1-3-34-27(24-10-5-4-6-11-24)30-31-28(34)36-23-9-18-32-19-14-29(15-20-32)16-21-33(22-17-29)25-12-7-8-13-26(25)35-2/h4-8,10-13H,3,9,14-23H2,1-2H3
InChIKeySCYQZWBAGZNIMS-UHFFFAOYSA-N
MW505.73 g/mol
LogP5.84
Rot. Bonds9

About 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane

9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 142573404) has the molecular formula C29H39N5OS and a molecular weight of 505.73 g/mol. Its IUPAC name is 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
PubChem CID142573404
Molecular FormulaC29H39N5OS
Molecular Weight505.73 g/mol
Exact Mass505.29
IUPAC Name9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
SMILESCCn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OC)CC3)nnc1-c1ccccc1
InChIInChI=1S/C29H39N5OS/c1-3-34-27(24-10-5-4-6-11-24)30-31-28(34)36-23-9-18-32-19-14-29(15-20-32)16-21-33(22-17-29)25-12-7-8-13-26(25)35-2/h4-8,10-13H,3,9,14-23H2,1-2H3
InChIKeySCYQZWBAGZNIMS-UHFFFAOYSA-N
XLogP5.84
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane (CID 142573404) is 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane is CCn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OC)CC3)nnc1-c1ccccc1.
What is the InChIKey of 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is SCYQZWBAGZNIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5OS/c1-3-34-27(24-10-5-4-6-11-24)30-31-28(34)36-23-9-18-32-19-14-29(15-20-32)16-21-33(22-17-29)25-12-7-8-13-26(25)35-2/h4-8,10-13H,3,9,14-23H2,1-2H3.
What are the key properties of 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane?
9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 505.73 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).