N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide

C20H21ClN4O2 — CID 97285714

IUPACN-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
SMILESO=C(NC[C@H]1CCCN(Cc2cccc3nonc23)C1)c1ccccc1Cl
InChIInChI=1S/C20H21ClN4O2/c21-17-8-2-1-7-16(17)20(26)22-11-14-5-4-10-25(12-14)13-15-6-3-9-18-19(15)24-27-23-18/h1-3,6-9,14H,4-5,10-13H2,(H,22,26)/t14-/m1/s1
InChIKeyLDXIRLUHHCBEQB-CQSZACIVSA-N
MW384.87 g/mol
LogP3.52
Rot. Bonds5

About N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide

N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide (PubChem CID 97285714) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
PubChem CID97285714
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
SMILESO=C(NC[C@H]1CCCN(Cc2cccc3nonc23)C1)c1ccccc1Cl
InChIInChI=1S/C20H21ClN4O2/c21-17-8-2-1-7-16(17)20(26)22-11-14-5-4-10-25(12-14)13-15-6-3-9-18-19(15)24-27-23-18/h1-3,6-9,14H,4-5,10-13H2,(H,22,26)/t14-/m1/s1
InChIKeyLDXIRLUHHCBEQB-CQSZACIVSA-N
XLogP3.52
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 164635879
N-[[(3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42525815
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide
CID 95211325
N-[[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 45190230
3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25364986
N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide
CID 56741309
(3S)-3-[[(2-chlorobenzoyl)amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 26323757
[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45211325
2-methoxy-N-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 95222271
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide?
The IUPAC name of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide (CID 97285714) is N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide?
The canonical SMILES for N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide is O=C(NC[C@H]1CCCN(Cc2cccc3nonc23)C1)c1ccccc1Cl.
What is the InChIKey of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide?
The InChIKey is LDXIRLUHHCBEQB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-17-8-2-1-7-16(17)20(26)22-11-14-5-4-10-25(12-14)13-15-6-3-9-18-19(15)24-27-23-18/h1-3,6-9,14H,4-5,10-13H2,(H,22,26)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide?
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide has a molecular weight of 384.87 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 97285714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).