7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C20H32N4O2S — CID 168907373

IUPAC7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(C)n1nc(C2CC2)nc1[C@@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C20H32N4O2S/c1-19(2,3)24-18(21-17(22-24)14-4-5-14)15-6-7-16(10-15)23-9-8-20(11-23)12-27(25,26)13-20/h14-16H,4-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyMZORHIJCHAWFAL-CVEARBPZSA-N
MW392.57 g/mol
LogP2.67
Rot. Bonds3

About 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907373) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907373
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(C)n1nc(C2CC2)nc1[C@@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C20H32N4O2S/c1-19(2,3)24-18(21-17(22-24)14-4-5-14)15-6-7-16(10-15)23-9-8-20(11-23)12-27(25,26)13-20/h14-16H,4-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyMZORHIJCHAWFAL-CVEARBPZSA-N
XLogP2.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907373) is 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)(C)n1nc(C2CC2)nc1[C@@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1.
What is the InChIKey of 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is MZORHIJCHAWFAL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-19(2,3)24-18(21-17(22-24)14-4-5-14)15-6-7-16(10-15)23-9-8-20(11-23)12-27(25,26)13-20/h14-16H,4-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 392.57 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R)-3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).