4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one

C24H33N5O6S — CID 121115814

IUPAC4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C24H33N5O6S/c1-34-14-13-28-24(31)29(20-6-7-20)22(25-28)19-3-2-10-26(17-19)23(30)18-4-8-21(9-5-18)36(32,33)27-11-15-35-16-12-27/h4-5,8-9,19-20H,2-3,6-7,10-17H2,1H3
InChIKeyYYBNTIZRRANYGJ-UHFFFAOYSA-N
MW519.62 g/mol
LogP1.07
Rot. Bonds8

About 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 121115814) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID121115814
Molecular FormulaC24H33N5O6S
Molecular Weight519.62 g/mol
Exact Mass519.22
IUPAC Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C24H33N5O6S/c1-34-14-13-28-24(31)29(20-6-7-20)22(25-28)19-3-2-10-26(17-19)23(30)18-4-8-21(9-5-18)36(32,33)27-11-15-35-16-12-27/h4-5,8-9,19-20H,2-3,6-7,10-17H2,1H3
InChIKeyYYBNTIZRRANYGJ-UHFFFAOYSA-N
XLogP1.07
TPSA115.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-cyclopropyl-5-[1-(3,4-diethoxybenzoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115737
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115896
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115761
5-[1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115843
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115800
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115652
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115706
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 121115916

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 121115814) is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is YYBNTIZRRANYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-34-14-13-28-24(31)29(20-6-7-20)22(25-28)19-3-2-10-26(17-19)23(30)18-4-8-21(9-5-18)36(32,33)27-11-15-35-16-12-27/h4-5,8-9,19-20H,2-3,6-7,10-17H2,1H3.
What are the key properties of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 519.62 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).