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

C19H30N4O2S — CID 168907162

IUPAC7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(C2CC2)nc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C19H30N4O2S/c1-13(2)23-18(20-17(21-23)14-3-4-14)15-5-6-16(9-15)22-8-7-19(10-22)11-26(24,25)12-19/h13-16H,3-12H2,1-2H3
InChIKeyPLJOTNRZYSLXHH-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.49
Rot. Bonds4

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

7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907162) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907162
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(C2CC2)nc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C19H30N4O2S/c1-13(2)23-18(20-17(21-23)14-3-4-14)15-5-6-16(9-15)22-8-7-19(10-22)11-26(24,25)12-19/h13-16H,3-12H2,1-2H3
InChIKeyPLJOTNRZYSLXHH-UHFFFAOYSA-N
XLogP2.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907162) is 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(C2CC2)nc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)C1.
What is the InChIKey of 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is PLJOTNRZYSLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-13(2)23-18(20-17(21-23)14-3-4-14)15-5-6-16(9-15)22-8-7-19(10-22)11-26(24,25)12-19/h13-16H,3-12H2,1-2H3.
What are the key properties of 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 378.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(5-cyclopropyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).