6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C23H28FN5OS — CID 78903550

IUPAC6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)c1
InChIInChI=1S/C23H28FN5OS/c1-16-5-4-6-18(13-16)29-11-9-28(10-12-29)8-3-2-7-25-22(30)19-14-17(24)15-20-21(19)27-23(31)26-20/h4-6,13-15H,2-3,7-12H2,1H3,(H,25,30)(H2,26,27,31)
InChIKeyBZBVWORNWCCZTQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.01
Rot. Bonds7

About 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903550) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903550
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC Name6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)c1
InChIInChI=1S/C23H28FN5OS/c1-16-5-4-6-18(13-16)29-11-9-28(10-12-29)8-3-2-7-25-22(30)19-14-17(24)15-20-21(19)27-23(31)26-20/h4-6,13-15H,2-3,7-12H2,1H3,(H,25,30)(H2,26,27,31)
InChIKeyBZBVWORNWCCZTQ-UHFFFAOYSA-N
XLogP4.01
TPSA67.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
4-acetyl-3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1H-pyrrole-2-carboxamide
CID 34246220
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513204
3-[(4-fluorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662298
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 38440983
6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904735
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624572
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 34249962

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903550) is 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)c1.
What is the InChIKey of 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is BZBVWORNWCCZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-16-5-4-6-18(13-16)29-11-9-28(10-12-29)8-3-2-7-25-22(30)19-14-17(24)15-20-21(19)27-23(31)26-20/h4-6,13-15H,2-3,7-12H2,1H3,(H,25,30)(H2,26,27,31).
What are the key properties of 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).