N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C24H23N5O2 — CID 44580777

IUPACN-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(N)noc2c1
InChIInChI=1S/C24H23N5O2/c1-15-4-6-18(14-20(15)16-5-7-19-21(12-16)31-28-23(19)25)27-24(30)17-8-9-26-22(13-17)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H2,25,28)(H,27,30)
InChIKeyAOBAYRIIXIIZCU-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.63
Rot. Bonds4

About N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 44580777) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID44580777
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(N)noc2c1
InChIInChI=1S/C24H23N5O2/c1-15-4-6-18(14-20(15)16-5-7-19-21(12-16)31-28-23(19)25)27-24(30)17-8-9-26-22(13-17)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H2,25,28)(H,27,30)
InChIKeyAOBAYRIIXIIZCU-UHFFFAOYSA-N
XLogP4.63
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 44580777) is N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(N)noc2c1.
What is the InChIKey of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is AOBAYRIIXIIZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15-4-6-18(14-20(15)16-5-7-19-21(12-16)31-28-23(19)25)27-24(30)17-8-9-26-22(13-17)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H2,25,28)(H,27,30).
What are the key properties of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 44580777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).