2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

C18H26N4O2S — CID 154753535

IUPAC2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2csc(C3CCCC3)n2)c1=O
InChIInChI=1S/C18H26N4O2S/c1-3-21-16(15-12(2)8-9-24-15)20-22(18(21)23)10-14-11-25-17(19-14)13-6-4-5-7-13/h11-13,15H,3-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyXUJMNCODSNSREG-DOMZBBRYSA-N
MW362.50 g/mol
LogP3.32
Rot. Bonds5

About 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 154753535) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID154753535
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2csc(C3CCCC3)n2)c1=O
InChIInChI=1S/C18H26N4O2S/c1-3-21-16(15-12(2)8-9-24-15)20-22(18(21)23)10-14-11-25-17(19-14)13-6-4-5-7-13/h11-13,15H,3-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyXUJMNCODSNSREG-DOMZBBRYSA-N
XLogP3.32
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 154753535) is 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(Cc2csc(C3CCCC3)n2)c1=O.
What is the InChIKey of 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is XUJMNCODSNSREG-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-3-21-16(15-12(2)8-9-24-15)20-22(18(21)23)10-14-11-25-17(19-14)13-6-4-5-7-13/h11-13,15H,3-10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 362.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 154753535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).