3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide

C23H25N5O3 — CID 170754401

IUPAC3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCNCC4N)cc3)cc21
InChIInChI=1S/C23H25N5O3/c1-28-20-11-16(6-7-21(20)31-23(28)30)15-4-2-14(3-5-15)10-17(12-24)27-22(29)18-8-9-26-13-19(18)25/h2-7,11,17-19,26H,8-10,13,25H2,1H3,(H,27,29)
InChIKeyRCPZRIKXXMXBCA-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.29
Rot. Bonds5

About 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide

3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 170754401) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID170754401
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCNCC4N)cc3)cc21
InChIInChI=1S/C23H25N5O3/c1-28-20-11-16(6-7-21(20)31-23(28)30)15-4-2-14(3-5-15)10-17(12-24)27-22(29)18-8-9-26-13-19(18)25/h2-7,11,17-19,26H,8-10,13,25H2,1H3,(H,27,29)
InChIKeyRCPZRIKXXMXBCA-UHFFFAOYSA-N
XLogP1.29
TPSA126.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 170754401) is 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCNCC4N)cc3)cc21.
What is the InChIKey of 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is RCPZRIKXXMXBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-28-20-11-16(6-7-21(20)31-23(28)30)15-4-2-14(3-5-15)10-17(12-24)27-22(29)18-8-9-26-13-19(18)25/h2-7,11,17-19,26H,8-10,13,25H2,1H3,(H,27,29).
What are the key properties of 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide?
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 170754401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).