N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

C20H21N3O2 — CID 95976740

IUPACN-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCN1CCC[C@H](NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C20H21N3O2/c1-23-11-5-8-16(13-23)21-20(24)15-9-10-18-17(12-15)19(25-22-18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyOWSJUJATNTTYHC-INIZCTEOSA-N
MW335.41 g/mol
LogP3.32
Rot. Bonds3

About N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 95976740) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID95976740
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCN1CCC[C@H](NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C20H21N3O2/c1-23-11-5-8-16(13-23)21-20(24)15-9-10-18-17(12-15)19(25-22-18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyOWSJUJATNTTYHC-INIZCTEOSA-N
XLogP3.32
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227
3-phenyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-2,1-benzoxazole-5-carboxamide
CID 55849250
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
N-(2-oxoazepan-3-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 71891205
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60517332
N-[(2S)-oxan-2-yl]oxy-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 52536018
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 75495914
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
N-(1-methylpiperidin-3-yl)-1H-indazole-6-carboxamide
CID 55133135
2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide
CID 95761729
3-amino-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 61211762

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 95976740) is N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide is CN1CCC[C@H](NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1.
What is the InChIKey of N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is OWSJUJATNTTYHC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23-11-5-8-16(13-23)21-20(24)15-9-10-18-17(12-15)19(25-22-18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 95976740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).