N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide

C21H22N4O3 — CID 118929978

IUPACN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESCc1nnc(-c2ccc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccccc4CN3)cc2)o1
InChIInChI=1S/C21H22N4O3/c1-13-24-25-21(28-13)15-8-6-14(7-9-15)20(27)23-12-19(26)18-10-16-4-2-3-5-17(16)11-22-18/h2-9,18-19,22,26H,10-12H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyPTGGPZXVZDVXHB-RBUKOAKNSA-N
MW378.43 g/mol
LogP1.85
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (PubChem CID 118929978) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
PubChem CID118929978
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESCc1nnc(-c2ccc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccccc4CN3)cc2)o1
InChIInChI=1S/C21H22N4O3/c1-13-24-25-21(28-13)15-8-6-14(7-9-15)20(27)23-12-19(26)18-10-16-4-2-3-5-17(16)11-22-18/h2-9,18-19,22,26H,10-12H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyPTGGPZXVZDVXHB-RBUKOAKNSA-N
XLogP1.85
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (CID 118929978) is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is Cc1nnc(-c2ccc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccccc4CN3)cc2)o1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The InChIKey is PTGGPZXVZDVXHB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-24-25-21(28-13)15-8-6-14(7-9-15)20(27)23-12-19(26)18-10-16-4-2-3-5-17(16)11-22-18/h2-9,18-19,22,26H,10-12H2,1H3,(H,23,27)/t18-,19+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide has a molecular weight of 378.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is sourced from PubChem (CID 118929978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).