(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

C19H21ClN6O2 — CID 99757372

IUPAC(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)c1noc(-c2cn([C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)nn2)n1
InChIInChI=1S/C19H21ClN6O2/c1-12(2)17-21-18(28-23-17)16-11-26(24-22-16)15-4-3-9-25(10-15)19(27)13-5-7-14(20)8-6-13/h5-8,11-12,15H,3-4,9-10H2,1-2H3/t15-/m0/s1
InChIKeyMEKILQVVUXRFHM-HNNXBMFYSA-N
MW400.87 g/mol
LogP3.58
Rot. Bonds4

About (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 99757372) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID99757372
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)c1noc(-c2cn([C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)nn2)n1
InChIInChI=1S/C19H21ClN6O2/c1-12(2)17-21-18(28-23-17)16-11-26(24-22-16)15-4-3-9-25(10-15)19(27)13-5-7-14(20)8-6-13/h5-8,11-12,15H,3-4,9-10H2,1-2H3/t15-/m0/s1
InChIKeyMEKILQVVUXRFHM-HNNXBMFYSA-N
XLogP3.58
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-chlorothiophen-2-yl)-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908599
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
1H-indol-4-yl-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908598
(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908512
(3-chloro-4-fluorophenyl)-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892105
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548
(3-chlorophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908565
[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 99757664
isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 99757372) is (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is CC(C)c1noc(-c2cn([C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)nn2)n1.
What is the InChIKey of (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is MEKILQVVUXRFHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-12(2)17-21-18(28-23-17)16-11-26(24-22-16)15-4-3-9-25(10-15)19(27)13-5-7-14(20)8-6-13/h5-8,11-12,15H,3-4,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 400.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 99757372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).