(2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane

C23H27N5S — CID 121315331

IUPAC(2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)nnc1-c1cccnc1
InChIInChI=1S/C23H27N5S/c1-27-21(19-9-5-11-24-16-19)25-26-22(27)29-14-6-12-28-13-10-23(17-28)15-20(23)18-7-3-2-4-8-18/h2-5,7-9,11,16,20H,6,10,12-15,17H2,1H3/t20-,23+/m1/s1
InChIKeyWURHPBCTBQAVRU-OFNKIYASSA-N
MW405.57 g/mol
LogP4.24
Rot. Bonds7

About (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane

(2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane (PubChem CID 121315331) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane
PubChem CID121315331
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name(2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)nnc1-c1cccnc1
InChIInChI=1S/C23H27N5S/c1-27-21(19-9-5-11-24-16-19)25-26-22(27)29-14-6-12-28-13-10-23(17-28)15-20(23)18-7-3-2-4-8-18/h2-5,7-9,11,16,20H,6,10,12-15,17H2,1H3/t20-,23+/m1/s1
InChIKeyWURHPBCTBQAVRU-OFNKIYASSA-N
XLogP4.24
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane (CID 121315331) is (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)nnc1-c1cccnc1.
What is the InChIKey of (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane?
The InChIKey is WURHPBCTBQAVRU-OFNKIYASSA-N. The full InChI is InChI=1S/C23H27N5S/c1-27-21(19-9-5-11-24-16-19)25-26-22(27)29-14-6-12-28-13-10-23(17-28)15-20(23)18-7-3-2-4-8-18/h2-5,7-9,11,16,20H,6,10,12-15,17H2,1H3/t20-,23+/m1/s1.
What are the key properties of (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane?
(2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane has a molecular weight of 405.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121315331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).