4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

C18H27N5O4S — CID 121117400

IUPAC4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C18H27N5O4S/c1-12-16(13(2)27-20-12)28(25,26)22-10-8-14(9-11-22)17-19-21(3)18(24)23(17)15-6-4-5-7-15/h14-15H,4-11H2,1-3H3
InChIKeyMLYNIHURPQECDB-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.87
Rot. Bonds4

About 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 121117400) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID121117400
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C18H27N5O4S/c1-12-16(13(2)27-20-12)28(25,26)22-10-8-14(9-11-22)17-19-21(3)18(24)23(17)15-6-4-5-7-15/h14-15H,4-11H2,1-3H3
InChIKeyMLYNIHURPQECDB-UHFFFAOYSA-N
XLogP1.87
TPSA103.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117392
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
O-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methyl]hydroxylamine
CID 39392885
3,5-dimethyl-4-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonyl-1,2-oxazole
CID 63259650
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978160
2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 154579302
3,5-dimethyl-4-[4-(1-methylindol-2-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 113088010
5-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methyl-1,2,4-triazol-3-one
CID 121114945
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
4-[4-(azetidin-3-yl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66203511

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 121117400) is 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cc1noc(C)c1S(=O)(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is MLYNIHURPQECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-12-16(13(2)27-20-12)28(25,26)22-10-8-14(9-11-22)17-19-21(3)18(24)23(17)15-6-4-5-7-15/h14-15H,4-11H2,1-3H3.
What are the key properties of 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 409.51 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).