N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide

C28H25N5O4 — CID 10228489

IUPACN-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nccc(-c2ccc3noc(-c4ccc(N5CCCC(CO)C5)cc4)c3c2)n1)c1ccco1
InChIInChI=1S/C28H25N5O4/c34-17-18-3-1-13-33(16-18)21-8-5-19(6-9-21)26-22-15-20(7-10-24(22)32-37-26)23-11-12-29-28(30-23)31-27(35)25-4-2-14-36-25/h2,4-12,14-15,18,34H,1,3,13,16-17H2,(H,29,30,31,35)
InChIKeyIGOBUDXVDAVTJK-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.01
Rot. Bonds6

About N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide

N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide (PubChem CID 10228489) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide
PubChem CID10228489
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC NameN-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nccc(-c2ccc3noc(-c4ccc(N5CCCC(CO)C5)cc4)c3c2)n1)c1ccco1
InChIInChI=1S/C28H25N5O4/c34-17-18-3-1-13-33(16-18)21-8-5-19(6-9-21)26-22-15-20(7-10-24(22)32-37-26)23-11-12-29-28(30-23)31-27(35)25-4-2-14-36-25/h2,4-12,14-15,18,34H,1,3,13,16-17H2,(H,29,30,31,35)
InChIKeyIGOBUDXVDAVTJK-UHFFFAOYSA-N
XLogP5.01
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide (CID 10228489) is N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide is O=C(Nc1nccc(-c2ccc3noc(-c4ccc(N5CCCC(CO)C5)cc4)c3c2)n1)c1ccco1.
What is the InChIKey of N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide?
The InChIKey is IGOBUDXVDAVTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c34-17-18-3-1-13-33(16-18)21-8-5-19(6-9-21)26-22-15-20(7-10-24(22)32-37-26)23-11-12-29-28(30-23)31-27(35)25-4-2-14-36-25/h2,4-12,14-15,18,34H,1,3,13,16-17H2,(H,29,30,31,35).
What are the key properties of N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide?
N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 10228489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).