[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H26ClN5O2 — CID 129026112

IUPAC[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C26H26ClN5O2/c1-16-6-8-19(24-28-10-4-11-29-24)20(13-16)25(33)32-12-3-5-17(2)22(32)15-30-26-31-21-14-18(27)7-9-23(21)34-26/h4,6-11,13-14,17,22H,3,5,12,15H2,1-2H3,(H,30,31)/t17-,22?/m1/s1
InChIKeyIFFBSTVOUUIZGY-PLEWWHCXSA-N
MW475.98 g/mol
LogP5.60
Rot. Bonds5

About [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 129026112) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID129026112
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Name[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C26H26ClN5O2/c1-16-6-8-19(24-28-10-4-11-29-24)20(13-16)25(33)32-12-3-5-17(2)22(32)15-30-26-31-21-14-18(27)7-9-23(21)34-26/h4,6-11,13-14,17,22H,3,5,12,15H2,1-2H3,(H,30,31)/t17-,22?/m1/s1
InChIKeyIFFBSTVOUUIZGY-PLEWWHCXSA-N
XLogP5.60
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 129026112) is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is IFFBSTVOUUIZGY-PLEWWHCXSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-16-6-8-19(24-28-10-4-11-29-24)20(13-16)25(33)32-12-3-5-17(2)22(32)15-30-26-31-21-14-18(27)7-9-23(21)34-26/h4,6-11,13-14,17,22H,3,5,12,15H2,1-2H3,(H,30,31)/t17-,22?/m1/s1.
What are the key properties of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 475.98 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 129026112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).