4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide

C25H24N4O2S — CID 46559415

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H24N4O2S/c30-24(26-20-9-11-21(12-10-20)29-13-15-31-16-14-29)19-7-5-18(6-8-19)17-32-25-27-22-3-1-2-4-23(22)28-25/h1-12H,13-17H2,(H,26,30)(H,27,28)
InChIKeyPURSGCSFRLTSJC-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.94
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 46559415) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID46559415
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H24N4O2S/c30-24(26-20-9-11-21(12-10-20)29-13-15-31-16-14-29)19-7-5-18(6-8-19)17-32-25-27-22-3-1-2-4-23(22)28-25/h1-12H,13-17H2,(H,26,30)(H,27,28)
InChIKeyPURSGCSFRLTSJC-UHFFFAOYSA-N
XLogP4.94
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 47020552
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181995
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 72713921
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]oxolane-2-carbohydrazide
CID 42905169
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 78813369

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide (CID 46559415) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is PURSGCSFRLTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c30-24(26-20-9-11-21(12-10-20)29-13-15-31-16-14-29)19-7-5-18(6-8-19)17-32-25-27-22-3-1-2-4-23(22)28-25/h1-12H,13-17H2,(H,26,30)(H,27,28).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 444.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 46559415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).