N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide

C31H28N4O2S — CID 59077009

IUPACN-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
InChIInChI=1S/C31H28N4O2S/c36-28(20-22-16-19-38-21-22)34-25-13-5-4-12-24(25)30(35-27-15-7-9-18-33-27)29(26-14-6-8-17-32-26)31(37)23-10-2-1-3-11-23/h1-19,21,29-31,37H,20H2,(H,33,35)(H,34,36)/t29-,30+,31+/m0/s1
InChIKeyLFLYOYKJWRGCBW-OJDZSJEKSA-N
MW520.66 g/mol
LogP6.39
Rot. Bonds10

About N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide

N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 59077009) has the molecular formula C31H28N4O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID59077009
Molecular FormulaC31H28N4O2S
Molecular Weight520.66 g/mol
Exact Mass520.19
IUPAC NameN-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
InChIInChI=1S/C31H28N4O2S/c36-28(20-22-16-19-38-21-22)34-25-13-5-4-12-24(25)30(35-27-15-7-9-18-33-27)29(26-14-6-8-17-32-26)31(37)23-10-2-1-3-11-23/h1-19,21,29-31,37H,20H2,(H,33,35)(H,34,36)/t29-,30+,31+/m0/s1
InChIKeyLFLYOYKJWRGCBW-OJDZSJEKSA-N
XLogP6.39
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide (CID 59077009) is N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide is O=C(Cc1ccsc1)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.
What is the InChIKey of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is LFLYOYKJWRGCBW-OJDZSJEKSA-N. The full InChI is InChI=1S/C31H28N4O2S/c36-28(20-22-16-19-38-21-22)34-25-13-5-4-12-24(25)30(35-27-15-7-9-18-33-27)29(26-14-6-8-17-32-26)31(37)23-10-2-1-3-11-23/h1-19,21,29-31,37H,20H2,(H,33,35)(H,34,36)/t29-,30+,31+/m0/s1.
What are the key properties of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide?
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 520.66 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 59077009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).