2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide

C27H29N5O3 — CID 58486107

IUPAC2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide
SMILESCCCNC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ccc(N5CCNCC5)cn4)c3)c2c1
InChIInChI=1S/C27H29N5O3/c1-2-10-29-26(33)21-6-9-25-24(16-21)32(27(34)35-25)18-19-4-3-5-20(15-19)23-8-7-22(17-30-23)31-13-11-28-12-14-31/h3-9,15-17,28H,2,10-14,18H2,1H3,(H,29,33)
InChIKeyAYTAHUVJUXVYRD-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.25
Rot. Bonds7

About 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide

2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide (PubChem CID 58486107) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide
PubChem CID58486107
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide
SMILESCCCNC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ccc(N5CCNCC5)cn4)c3)c2c1
InChIInChI=1S/C27H29N5O3/c1-2-10-29-26(33)21-6-9-25-24(16-21)32(27(34)35-25)18-19-4-3-5-20(15-19)23-8-7-22(17-30-23)31-13-11-28-12-14-31/h3-9,15-17,28H,2,10-14,18H2,1H3,(H,29,33)
InChIKeyAYTAHUVJUXVYRD-UHFFFAOYSA-N
XLogP3.25
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide with MolForge

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Related Compounds

3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
CID 58486055
3-[[3-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
CID 58486082
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 67444864
[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
CID 67447475
3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 58486018
tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 160612818
ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124417
3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25128075
3-[[3-(piperazine-1-carbonyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 39161903
[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid
CID 68766449
3-methyl-4-piperazin-1-yl-N-propylbenzamide
CID 28749402
N-(3-acetylphenyl)-3-benzyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067051

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide (CID 58486107) is 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide is CCCNC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ccc(N5CCNCC5)cn4)c3)c2c1.
What is the InChIKey of 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is AYTAHUVJUXVYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-2-10-29-26(33)21-6-9-25-24(16-21)32(27(34)35-25)18-19-4-3-5-20(15-19)23-8-7-22(17-30-23)31-13-11-28-12-14-31/h3-9,15-17,28H,2,10-14,18H2,1H3,(H,29,33).
What are the key properties of 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide?
2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 58486107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).