5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one

C18H23ClN4O2S — CID 121115009

IUPAC5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C18H23ClN4O2S/c1-21-18(25)23(13-4-2-3-5-13)16(20-21)12-8-10-22(11-9-12)17(24)14-6-7-15(19)26-14/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeySEHGRDMEPDMJLD-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.43
Rot. Bonds3

About 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one

5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 121115009) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
PubChem CID121115009
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C18H23ClN4O2S/c1-21-18(25)23(13-4-2-3-5-13)16(20-21)12-8-10-22(11-9-12)17(24)14-6-7-15(19)26-14/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeySEHGRDMEPDMJLD-UHFFFAOYSA-N
XLogP3.43
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one (CID 121115009) is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is SEHGRDMEPDMJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-21-18(25)23(13-4-2-3-5-13)16(20-21)12-8-10-22(11-9-12)17(24)14-6-7-15(19)26-14/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one?
5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 394.93 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121115009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).