N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide

C18H24N6O2 — CID 25338793

IUPACN-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESCN1C[C@@H](NC(=O)C2CCCCC2)C[C@H]1c1nc(-c2cncnc2)no1
InChIInChI=1S/C18H24N6O2/c1-24-10-14(21-17(25)12-5-3-2-4-6-12)7-15(24)18-22-16(23-26-18)13-8-19-11-20-9-13/h8-9,11-12,14-15H,2-7,10H2,1H3,(H,21,25)/t14-,15-/m0/s1
InChIKeyYTQPINBABHYOSQ-GJZGRUSLSA-N
MW356.43 g/mol
LogP1.97
Rot. Bonds4

About N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide

N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 25338793) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID25338793
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC NameN-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESCN1C[C@@H](NC(=O)C2CCCCC2)C[C@H]1c1nc(-c2cncnc2)no1
InChIInChI=1S/C18H24N6O2/c1-24-10-14(21-17(25)12-5-3-2-4-6-12)7-15(24)18-22-16(23-26-18)13-8-19-11-20-9-13/h8-9,11-12,14-15H,2-7,10H2,1H3,(H,21,25)/t14-,15-/m0/s1
InChIKeyYTQPINBABHYOSQ-GJZGRUSLSA-N
XLogP1.97
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide (CID 25338793) is N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide is CN1C[C@@H](NC(=O)C2CCCCC2)C[C@H]1c1nc(-c2cncnc2)no1.
What is the InChIKey of N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide?
The InChIKey is YTQPINBABHYOSQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-24-10-14(21-17(25)12-5-3-2-4-6-12)7-15(24)18-22-16(23-26-18)13-8-19-11-20-9-13/h8-9,11-12,14-15H,2-7,10H2,1H3,(H,21,25)/t14-,15-/m0/s1.
What are the key properties of N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide?
N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 25338793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).