4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide

C27H27N5O3 — CID 140933926

IUPAC4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide
SMILESCC1(C)ON=C(c2ccc(C(=O)N(c3ncccc3-c3ccncc3)[C@@H]3CCCNC3)cc2)C1=O
InChIInChI=1S/C27H27N5O3/c1-27(2)24(33)23(31-35-27)19-7-9-20(10-8-19)26(34)32(21-5-3-13-29-17-21)25-22(6-4-14-30-25)18-11-15-28-16-12-18/h4,6-12,14-16,21,29H,3,5,13,17H2,1-2H3/t21-/m1/s1
InChIKeyNRCBXWBDTMUNIT-OAQYLSRUSA-N
MW469.55 g/mol
LogP3.62
Rot. Bonds5

About 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide

4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide (PubChem CID 140933926) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide
PubChem CID140933926
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide
SMILESCC1(C)ON=C(c2ccc(C(=O)N(c3ncccc3-c3ccncc3)[C@@H]3CCCNC3)cc2)C1=O
InChIInChI=1S/C27H27N5O3/c1-27(2)24(33)23(31-35-27)19-7-9-20(10-8-19)26(34)32(21-5-3-13-29-17-21)25-22(6-4-14-30-25)18-11-15-28-16-12-18/h4,6-12,14-16,21,29H,3,5,13,17H2,1-2H3/t21-/m1/s1
InChIKeyNRCBXWBDTMUNIT-OAQYLSRUSA-N
XLogP3.62
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide?
The IUPAC name of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide (CID 140933926) is 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide?
The canonical SMILES for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide is CC1(C)ON=C(c2ccc(C(=O)N(c3ncccc3-c3ccncc3)[C@@H]3CCCNC3)cc2)C1=O.
What is the InChIKey of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide?
The InChIKey is NRCBXWBDTMUNIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-27(2)24(33)23(31-35-27)19-7-9-20(10-8-19)26(34)32(21-5-3-13-29-17-21)25-22(6-4-14-30-25)18-11-15-28-16-12-18/h4,6-12,14-16,21,29H,3,5,13,17H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide?
4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide has a molecular weight of 469.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]-N-(3-pyridin-4-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 140933926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).