4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

C23H29N5OS — CID 78813369

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
SMILESCN1CCN(CCCNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C23H29N5OS/c1-27-13-15-28(16-14-27)12-4-11-24-22(29)19-9-7-18(8-10-19)17-30-23-25-20-5-2-3-6-21(20)26-23/h2-3,5-10H,4,11-17H2,1H3,(H,24,29)(H,25,26)
InChIKeyWZLXVNUQRSFSJN-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.22
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (PubChem CID 78813369) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
PubChem CID78813369
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
SMILESCN1CCN(CCCNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C23H29N5OS/c1-27-13-15-28(16-14-27)12-4-11-24-22(29)19-9-7-18(8-10-19)17-30-23-25-20-5-2-3-6-21(20)26-23/h2-3,5-10H,4,11-17H2,1H3,(H,24,29)(H,25,26)
InChIKeyWZLXVNUQRSFSJN-UHFFFAOYSA-N
XLogP3.22
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 30550229
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-phenoxyethyl)benzamide
CID 27758091
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide
CID 20883681
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 46559415
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181995
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119390904

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (CID 78813369) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is CN1CCN(CCCNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
The InChIKey is WZLXVNUQRSFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-27-13-15-28(16-14-27)12-4-11-24-22(29)19-9-7-18(8-10-19)17-30-23-25-20-5-2-3-6-21(20)26-23/h2-3,5-10H,4,11-17H2,1H3,(H,24,29)(H,25,26).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide has a molecular weight of 423.59 g/mol, XLogP of 3.22, 8 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-[3-(4-methylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 78813369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).