N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide

C21H19ClN2O2S — CID 59673816

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-14-17(7-8-19(18)24-9-11-26-12-10-24)23-21(25)16-5-3-15(4-6-16)20-2-1-13-27-20/h1-8,13-14H,9-12H2,(H,23,25)
InChIKeyBMHXRNVNBSJOJZ-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.16
Rot. Bonds4

About N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide

N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide (PubChem CID 59673816) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide
PubChem CID59673816
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-14-17(7-8-19(18)24-9-11-26-12-10-24)23-21(25)16-5-3-15(4-6-16)20-2-1-13-27-20/h1-8,13-14H,9-12H2,(H,23,25)
InChIKeyBMHXRNVNBSJOJZ-UHFFFAOYSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide (CID 59673816) is N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide is O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide?
The InChIKey is BMHXRNVNBSJOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-18-14-17(7-8-19(18)24-9-11-26-12-10-24)23-21(25)16-5-3-15(4-6-16)20-2-1-13-27-20/h1-8,13-14H,9-12H2,(H,23,25).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide has a molecular weight of 398.92 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 59673816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).