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

C22H29N5O4S — CID 90540711

IUPAC4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C22H29N5O4S/c1-24-22(29)27(18-6-7-18)20(23-24)16-10-14-25(15-11-16)21(28)17-4-8-19(9-5-17)32(30,31)26-12-2-3-13-26/h4-5,8-9,16,18H,2-3,6-7,10-15H2,1H3
InChIKeyOLLCAWDZCNOKJH-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.72
Rot. Bonds5

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

4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540711) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540711
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C22H29N5O4S/c1-24-22(29)27(18-6-7-18)20(23-24)16-10-14-25(15-11-16)21(28)17-4-8-19(9-5-17)32(30,31)26-12-2-3-13-26/h4-5,8-9,16,18H,2-3,6-7,10-15H2,1H3
InChIKeyOLLCAWDZCNOKJH-UHFFFAOYSA-N
XLogP1.72
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-cyclopropyl-5-[1-(3-methoxy-2-methylindazole-6-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540785
4-cyclopentyl-2-methyl-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114896
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540662
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814
(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55957097
4-cyclopentyl-2-methyl-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
CID 121117389
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 90540603

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540711) is 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is OLLCAWDZCNOKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-24-22(29)27(18-6-7-18)20(23-24)16-10-14-25(15-11-16)21(28)17-4-8-19(9-5-17)32(30,31)26-12-2-3-13-26/h4-5,8-9,16,18H,2-3,6-7,10-15H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 459.57 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).