N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide

C22H28N4O4 — CID 7430538

IUPACN-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H]1CCCCN1CCCNC(=O)c1coc(CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C22H28N4O4/c1-16-7-4-5-11-25(16)12-6-10-23-22(28)17-14-30-20(24-17)13-26-18-8-2-3-9-19(18)29-15-21(26)27/h2-3,8-9,14,16H,4-7,10-13,15H2,1H3,(H,23,28)/t16-/m1/s1
InChIKeyNENIGQGAKBOXQN-MRXNPFEDSA-N
MW412.49 g/mol
LogP2.59
Rot. Bonds7

About N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide

N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 7430538) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID7430538
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H]1CCCCN1CCCNC(=O)c1coc(CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C22H28N4O4/c1-16-7-4-5-11-25(16)12-6-10-23-22(28)17-14-30-20(24-17)13-26-18-8-2-3-9-19(18)29-15-21(26)27/h2-3,8-9,14,16H,4-7,10-13,15H2,1H3,(H,23,28)/t16-/m1/s1
InChIKeyNENIGQGAKBOXQN-MRXNPFEDSA-N
XLogP2.59
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-1,3-oxazole-4-carboxamide
CID 97353226
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 4676190
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-oxazole-4-carboxamide
CID 42788139
2-(1-aminoethyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-oxazole-4-carboxamide
CID 3868923
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
CID 7415487
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]quinoline-2-carboxamide
CID 9472411
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3240164
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42788102
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide (CID 7430538) is N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide is C[C@@H]1CCCCN1CCCNC(=O)c1coc(CN2C(=O)COc3ccccc32)n1.
What is the InChIKey of N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NENIGQGAKBOXQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-7-4-5-11-25(16)12-6-10-23-22(28)17-14-30-20(24-17)13-26-18-8-2-3-9-19(18)29-15-21(26)27/h2-3,8-9,14,16H,4-7,10-13,15H2,1H3,(H,23,28)/t16-/m1/s1.
What are the key properties of N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 7430538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).