[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone

C20H21N3O2S — CID 50976302

IUPAC[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)c2cc3cccnc3nc2C)C[C@H]1O
InChIInChI=1S/C20H21N3O2S/c1-12-6-9-26-18(12)15-5-8-23(11-17(15)24)20(25)16-10-14-4-3-7-21-19(14)22-13(16)2/h3-4,6-7,9-10,15,17,24H,5,8,11H2,1-2H3/t15-,17-/m1/s1
InChIKeyNEHMECDLFPVQLS-NVXWUHKLSA-N
MW367.47 g/mol
LogP3.30
Rot. Bonds2

About [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone

[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone (PubChem CID 50976302) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone
PubChem CID50976302
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)c2cc3cccnc3nc2C)C[C@H]1O
InChIInChI=1S/C20H21N3O2S/c1-12-6-9-26-18(12)15-5-8-23(11-17(15)24)20(25)16-10-14-4-3-7-21-19(14)22-13(16)2/h3-4,6-7,9-10,15,17,24H,5,8,11H2,1-2H3/t15-,17-/m1/s1
InChIKeyNEHMECDLFPVQLS-NVXWUHKLSA-N
XLogP3.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone (CID 50976302) is [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone is Cc1ccsc1[C@@H]1CCN(C(=O)c2cc3cccnc3nc2C)C[C@H]1O.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone?
The InChIKey is NEHMECDLFPVQLS-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-6-9-26-18(12)15-5-8-23(11-17(15)24)20(25)16-10-14-4-3-7-21-19(14)22-13(16)2/h3-4,6-7,9-10,15,17,24H,5,8,11H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone?
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone has a molecular weight of 367.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone is sourced from PubChem (CID 50976302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).