4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide

C24H24FN5O3S — CID 71506749

IUPAC4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide
SMILESCc1ccsc1NC(=O)Nc1nc2cc(N(C)C(=O)c3ccc(F)cc3)ccc2n1CCCO
InChIInChI=1S/C24H24FN5O3S/c1-15-10-13-34-21(15)27-24(33)28-23-26-19-14-18(8-9-20(19)30(23)11-3-12-31)29(2)22(32)16-4-6-17(25)7-5-16/h4-10,13-14,31H,3,11-12H2,1-2H3,(H2,26,27,28,33)
InChIKeyDEWYIRJDASENAR-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.85
Rot. Bonds7

About 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide

4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide (PubChem CID 71506749) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide
PubChem CID71506749
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide
SMILESCc1ccsc1NC(=O)Nc1nc2cc(N(C)C(=O)c3ccc(F)cc3)ccc2n1CCCO
InChIInChI=1S/C24H24FN5O3S/c1-15-10-13-34-21(15)27-24(33)28-23-26-19-14-18(8-9-20(19)30(23)11-3-12-31)29(2)22(32)16-4-6-17(25)7-5-16/h4-10,13-14,31H,3,11-12H2,1-2H3,(H2,26,27,28,33)
InChIKeyDEWYIRJDASENAR-UHFFFAOYSA-N
XLogP4.85
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 71259328
N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 58742931
5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742954
5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742880
N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
CID 71259302
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
CID 44589016
N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71259748
N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259438
2-ethyl-N-(4-fluorophenyl)-N,1-dimethylbenzimidazole-5-carboxamide
CID 100776455
N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259361
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-4-ethenylbenzamide
CID 58742952
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
CID 25190558

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide?
The IUPAC name of 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide (CID 71506749) is 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide is Cc1ccsc1NC(=O)Nc1nc2cc(N(C)C(=O)c3ccc(F)cc3)ccc2n1CCCO.
What is the InChIKey of 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide?
The InChIKey is DEWYIRJDASENAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-15-10-13-34-21(15)27-24(33)28-23-26-19-14-18(8-9-20(19)30(23)11-3-12-31)29(2)22(32)16-4-6-17(25)7-5-16/h4-10,13-14,31H,3,11-12H2,1-2H3,(H2,26,27,28,33).
What are the key properties of 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide?
4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide has a molecular weight of 481.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide is sourced from PubChem (CID 71506749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).