[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C25H23N2OS+ — CID 9051564

IUPAC[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(Nc1ccccc1)c1ccc(C[NH2+][C@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C25H22N2OS/c28-25(27-22-10-5-2-6-11-22)21-15-13-19(14-16-21)18-26-24(23-12-7-17-29-23)20-8-3-1-4-9-20/h1-17,24,26H,18H2,(H,27,28)/p+1/t24-/m1/s1
InChIKeyWYKAMRULKCUMKC-XMMPIXPASA-O
MW399.54 g/mol
LogP4.85
Rot. Bonds7

About [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9051564) has the molecular formula C25H23N2OS+ and a molecular weight of 399.54 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9051564
Molecular FormulaC25H23N2OS+
Molecular Weight399.54 g/mol
Exact Mass399.15
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(Nc1ccccc1)c1ccc(C[NH2+][C@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C25H22N2OS/c28-25(27-22-10-5-2-6-11-22)21-15-13-19(14-16-21)18-26-24(23-12-7-17-29-23)20-8-3-1-4-9-20/h1-17,24,26H,18H2,(H,27,28)/p+1/t24-/m1/s1
InChIKeyWYKAMRULKCUMKC-XMMPIXPASA-O
XLogP4.85
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 9051564) is [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium is O=C(Nc1ccccc1)c1ccc(C[NH2+][C@H](c2ccccc2)c2cccs2)cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is WYKAMRULKCUMKC-XMMPIXPASA-O. The full InChI is InChI=1S/C25H22N2OS/c28-25(27-22-10-5-2-6-11-22)21-15-13-19(14-16-21)18-26-24(23-12-7-17-29-23)20-8-3-1-4-9-20/h1-17,24,26H,18H2,(H,27,28)/p+1/t24-/m1/s1.
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 399.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9051564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).