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

C16H18N6O2S — CID 99757330

IUPAC[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1nc(-c2cn([C@H]3CCCN(C(=O)c4ccc(C)s4)C3)nn2)no1
InChIInChI=1S/C16H18N6O2S/c1-10-5-6-14(25-10)16(23)21-7-3-4-12(8-21)22-9-13(18-20-22)15-17-11(2)24-19-15/h5-6,9,12H,3-4,7-8H2,1-2H3/t12-/m0/s1
InChIKeyHEBBXNOZUCHPOW-LBPRGKRZSA-N
MW358.43 g/mol
LogP2.48
Rot. Bonds3

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

[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 99757330) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID99757330
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1nc(-c2cn([C@H]3CCCN(C(=O)c4ccc(C)s4)C3)nn2)no1
InChIInChI=1S/C16H18N6O2S/c1-10-5-6-14(25-10)16(23)21-7-3-4-12(8-21)22-9-13(18-20-22)15-17-11(2)24-19-15/h5-6,9,12H,3-4,7-8H2,1-2H3/t12-/m0/s1
InChIKeyHEBBXNOZUCHPOW-LBPRGKRZSA-N
XLogP2.48
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892116
(3,5-dimethylphenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757419
[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 91892103
1H-indol-2-yl-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99759328
(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757434
(2,5-difluorophenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757333
(3-chloro-4-fluorophenyl)-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892105
[3-(dimethylamino)phenyl]-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757411
[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91891765
(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
2-(4-fluorophenoxy)-1-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91892109
(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908512

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 99757330) is [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1nc(-c2cn([C@H]3CCCN(C(=O)c4ccc(C)s4)C3)nn2)no1.
What is the InChIKey of [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is HEBBXNOZUCHPOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-5-6-14(25-10)16(23)21-7-3-4-12(8-21)22-9-13(18-20-22)15-17-11(2)24-19-15/h5-6,9,12H,3-4,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 358.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 99757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).