N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide

C26H26N6O5S — CID 15983544

IUPACN-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide
SMILESCCc1cnc(-c2cc(C#N)c(N3CCC(C(=O)NS(=O)(=O)Cc4noc5ccccc45)CC3)nc2C)o1
InChIInChI=1S/C26H26N6O5S/c1-3-19-14-28-26(36-19)21-12-18(13-27)24(29-16(21)2)32-10-8-17(9-11-32)25(33)31-38(34,35)15-22-20-6-4-5-7-23(20)37-30-22/h4-7,12,14,17H,3,8-11,15H2,1-2H3,(H,31,33)
InChIKeyDAQKYANULOKBQC-UHFFFAOYSA-N
MW534.60 g/mol
LogP3.48
Rot. Bonds7

About N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide

N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 15983544) has the molecular formula C26H26N6O5S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide
PubChem CID15983544
Molecular FormulaC26H26N6O5S
Molecular Weight534.60 g/mol
Exact Mass534.17
IUPAC NameN-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide
SMILESCCc1cnc(-c2cc(C#N)c(N3CCC(C(=O)NS(=O)(=O)Cc4noc5ccccc45)CC3)nc2C)o1
InChIInChI=1S/C26H26N6O5S/c1-3-19-14-28-26(36-19)21-12-18(13-27)24(29-16(21)2)32-10-8-17(9-11-32)25(33)31-38(34,35)15-22-20-6-4-5-7-23(20)37-30-22/h4-7,12,14,17H,3,8-11,15H2,1-2H3,(H,31,33)
InChIKeyDAQKYANULOKBQC-UHFFFAOYSA-N
XLogP3.48
TPSA155.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide (CID 15983544) is N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide is CCc1cnc(-c2cc(C#N)c(N3CCC(C(=O)NS(=O)(=O)Cc4noc5ccccc45)CC3)nc2C)o1.
What is the InChIKey of N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is DAQKYANULOKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5S/c1-3-19-14-28-26(36-19)21-12-18(13-27)24(29-16(21)2)32-10-8-17(9-11-32)25(33)31-38(34,35)15-22-20-6-4-5-7-23(20)37-30-22/h4-7,12,14,17H,3,8-11,15H2,1-2H3,(H,31,33).
What are the key properties of N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide?
N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-ylmethylsulfonyl)-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 15983544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).