3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide

C27H30N6O3 — CID 58486055

IUPAC3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
SMILESCCCNC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C)CC5)cn4)c3)c2c1
InChIInChI=1S/C27H30N6O3/c1-3-9-28-26(34)21-7-8-24-23(15-21)33(27(35)36-24)18-19-5-4-6-20(14-19)25-29-16-22(17-30-25)32-12-10-31(2)11-13-32/h4-8,14-17H,3,9-13,18H2,1-2H3,(H,28,34)
InChIKeyCKNWBSBSGBZVNF-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.99
Rot. Bonds7

About 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide

3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide (PubChem CID 58486055) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
PubChem CID58486055
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
SMILESCCCNC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C)CC5)cn4)c3)c2c1
InChIInChI=1S/C27H30N6O3/c1-3-9-28-26(34)21-7-8-24-23(15-21)33(27(35)36-24)18-19-5-4-6-20(14-19)25-29-16-22(17-30-25)32-12-10-31(2)11-13-32/h4-8,14-17H,3,9-13,18H2,1-2H3,(H,28,34)
InChIKeyCKNWBSBSGBZVNF-UHFFFAOYSA-N
XLogP2.99
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide (CID 58486055) is 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide is CCCNC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C)CC5)cn4)c3)c2c1.
What is the InChIKey of 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is CKNWBSBSGBZVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-9-28-26(34)21-7-8-24-23(15-21)33(27(35)36-24)18-19-5-4-6-20(14-19)25-29-16-22(17-30-25)32-12-10-31(2)11-13-32/h4-8,14-17H,3,9-13,18H2,1-2H3,(H,28,34).
What are the key properties of 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 58486055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).